2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane

C36H64N4O4S — CID 170970362

IUPAC2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane
SMILESC=C(NC(=O)c1csc(CCC)n1)C(=O)NC(=C)C(=O)N1CCCCC1.C=CC.CCCC(CCC)CCC.COC(C)(C)C
InChIInChI=1S/C18H24N4O3S.C10H22.C5H12O.C3H6/c1-4-8-15-21-14(11-26-15)17(24)19-12(2)16(23)20-13(3)18(25)22-9-6-5-7-10-22;1-4-7-10(8-5-2)9-6-3;1-5(2,3)6-4;1-3-2/h11H,2-10H2,1H3,(H,19,24)(H,20,23);10H,4-9H2,1-3H3;1-4H3;3H,1H2,2H3
InChIKeyVROLQRAQYPXWOO-UHFFFAOYSA-N
MW649.00 g/mol
LogP8.61
Rot. Bonds13

About 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane

2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane (PubChem CID 170970362) has the molecular formula C36H64N4O4S and a molecular weight of 649.00 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane
PubChem CID170970362
Molecular FormulaC36H64N4O4S
Molecular Weight649.00 g/mol
Exact Mass648.46
IUPAC Name2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane
SMILESC=C(NC(=O)c1csc(CCC)n1)C(=O)NC(=C)C(=O)N1CCCCC1.C=CC.CCCC(CCC)CCC.COC(C)(C)C
InChIInChI=1S/C18H24N4O3S.C10H22.C5H12O.C3H6/c1-4-8-15-21-14(11-26-15)17(24)19-12(2)16(23)20-13(3)18(25)22-9-6-5-7-10-22;1-4-7-10(8-5-2)9-6-3;1-5(2,3)6-4;1-3-2/h11H,2-10H2,1H3,(H,19,24)(H,20,23);10H,4-9H2,1-3H3;1-4H3;3H,1H2,2H3
InChIKeyVROLQRAQYPXWOO-UHFFFAOYSA-N
XLogP8.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.00
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane with MolForge

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Related Compounds

methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
CID 170970282
tert-butyl N-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052793
(3-methoxypiperidin-1-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72865941
methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970046
N-[(2R)-2-piperidin-1-yl-2-pyridin-3-ylethyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 97145393
N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72916413
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97151644
N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 11601787
methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 174195377
(3-methoxyphenyl)-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone
CID 56897529
tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970305
2-(2-aminoethyl)-N-(1-piperidin-1-ylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66388857

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane?
The IUPAC name of 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane (CID 170970362) is 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane.
What is the SMILES notation for 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane?
The canonical SMILES for 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane is C=C(NC(=O)c1csc(CCC)n1)C(=O)NC(=C)C(=O)N1CCCCC1.C=CC.CCCC(CCC)CCC.COC(C)(C)C.
What is the InChIKey of 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane?
The InChIKey is VROLQRAQYPXWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.C10H22.C5H12O.C3H6/c1-4-8-15-21-14(11-26-15)17(24)19-12(2)16(23)20-13(3)18(25)22-9-6-5-7-10-22;1-4-7-10(8-5-2)9-6-3;1-5(2,3)6-4;1-3-2/h11H,2-10H2,1H3,(H,19,24)(H,20,23);10H,4-9H2,1-3H3;1-4H3;3H,1H2,2H3.
What are the key properties of 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane?
2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane has a molecular weight of 649.00 g/mol, XLogP of 8.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylprop-1-en-2-yl)amino]prop-1-en-2-yl]-2-propyl-1,3-thiazole-4-carboxamide;prop-1-ene;4-propylheptane is sourced from PubChem (CID 170970362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).