N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide

C20H21N5OS — CID 163503607

IUPACN-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)c2)s1
InChIInChI=1S/C20H21N5OS/c1-5-18(26)24-20-22-13(2)19(27-20)14-10-11-21-17(12-14)23-15-6-8-16(9-7-15)25(3)4/h5-12H,1H2,2-4H3,(H,21,23)(H,22,24,26)
InChIKeyCWTIWPAXDASRFO-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.45
Rot. Bonds6

About N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide

N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 163503607) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID163503607
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)c2)s1
InChIInChI=1S/C20H21N5OS/c1-5-18(26)24-20-22-13(2)19(27-20)14-10-11-21-17(12-14)23-15-6-8-16(9-7-15)25(3)4/h5-12H,1H2,2-4H3,(H,21,23)(H,22,24,26)
InChIKeyCWTIWPAXDASRFO-UHFFFAOYSA-N
XLogP4.45
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 141440785
N-[5-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 82161324
N-[4-methyl-5-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 141440807
4-(dimethylamino)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31155104
N-[4-methyl-5-(2-prop-1-en-2-yl-4-pyridinyl)-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 89096129
2-[4-(dimethylamino)anilino]pyridine-4-carbothioamide
CID 43617135
methyl-[4-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 87366230
2-[4-(dimethylamino)anilino]-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109178298
N-butyl-2-[4-(dimethylamino)anilino]-N-methylpyridine-4-carboxamide
CID 109175537
3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]-N-cyclopropylbenzamide
CID 141440778
2-[4-(dimethylamino)anilino]-N-(3-methylbutyl)pyridine-4-carboxamide
CID 109175218
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 2384167

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide (CID 163503607) is N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)c2)s1.
What is the InChIKey of N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is CWTIWPAXDASRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-5-18(26)24-20-22-13(2)19(27-20)14-10-11-21-17(12-14)23-15-6-8-16(9-7-15)25(3)4/h5-12H,1H2,2-4H3,(H,21,23)(H,22,24,26).
What are the key properties of N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide?
N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-(dimethylamino)anilino]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 163503607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).