(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride

C48H55ClN10O6S2 — CID 167602572

IUPAC(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.CN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C24H27N5O3S.C21H25N5O2S.C3H3ClO/c1-5-22(30)29(4)17(3)23(31)25-11-12-32-19-13-16(2)27-21(14-19)28-24-26-15-20(33-24)18-9-7-6-8-10-18;1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16;1-2-3(4)5/h5-10,13-15,17H,1,11-12H2,2-4H3,(H,25,31)(H,26,27,28);4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26);2H,1H2/t17-;15-;/m00./s1
InChIKeyJYAXGGKUZGJQDH-OFRZIXIMSA-N
MW967.62 g/mol
LogP8.08
Rot. Bonds20

About (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride

(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride (PubChem CID 167602572) has the molecular formula C48H55ClN10O6S2 and a molecular weight of 967.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
PubChem CID167602572
Molecular FormulaC48H55ClN10O6S2
Molecular Weight967.62 g/mol
Exact Mass966.34
IUPAC Name(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.CN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C24H27N5O3S.C21H25N5O2S.C3H3ClO/c1-5-22(30)29(4)17(3)23(31)25-11-12-32-19-13-16(2)27-21(14-19)28-24-26-15-20(33-24)18-9-7-6-8-10-18;1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16;1-2-3(4)5/h5-10,13-15,17H,1,11-12H2,2-4H3,(H,25,31)(H,26,27,28);4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26);2H,1H2/t17-;15-;/m00./s1
InChIKeyJYAXGGKUZGJQDH-OFRZIXIMSA-N
XLogP8.08
TPSA201.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.62
LogP ≤ 58.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride with MolForge

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Related Compounds

2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]acetamide
CID 155589605
N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide
CID 155589621
tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
CID 155589635
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide
CID 155589656
(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589722
tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate
CID 155589826
(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride
CID 158271634
(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride
CID 158986518
(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;hydrochloride
CID 159214903
(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride
CID 161029161
(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;hydrochloride
CID 161672150
(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;ethyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;methane;hydrochloride
CID 162226286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?
The IUPAC name of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride (CID 167602572) is (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride.
What is the SMILES notation for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?
The canonical SMILES for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.CN[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.
What is the InChIKey of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?
The InChIKey is JYAXGGKUZGJQDH-OFRZIXIMSA-N. The full InChI is InChI=1S/C24H27N5O3S.C21H25N5O2S.C3H3ClO/c1-5-22(30)29(4)17(3)23(31)25-11-12-32-19-13-16(2)27-21(14-19)28-24-26-15-20(33-24)18-9-7-6-8-10-18;1-14-11-17(28-10-9-23-20(27)15(2)22-3)12-19(25-14)26-21-24-13-18(29-21)16-7-5-4-6-8-16;1-2-3(4)5/h5-10,13-15,17H,1,11-12H2,2-4H3,(H,25,31)(H,26,27,28);4-8,11-13,15,22H,9-10H2,1-3H3,(H,23,27)(H,24,25,26);2H,1H2/t17-;15-;/m00./s1.
What are the key properties of (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride has a molecular weight of 967.62 g/mol, XLogP of 8.08, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride is sourced from PubChem (CID 167602572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).