N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C26H24ClN3O4S — CID 1457831

IUPACN-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1Cl
InChIInChI=1S/C26H24ClN3O4S/c1-16-24(35-17(2)29-16)26(32)30(19-11-12-22(33-3)21(27)14-19)23(18-8-5-4-6-9-18)25(31)28-15-20-10-7-13-34-20/h4-14,23H,15H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyMYJLAPZKZNBVLY-QHCPKHFHSA-N
MW510.02 g/mol
LogP5.72
Rot. Bonds8

About N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 1457831) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID1457831
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1Cl
InChIInChI=1S/C26H24ClN3O4S/c1-16-24(35-17(2)29-16)26(32)30(19-11-12-22(33-3)21(27)14-19)23(18-8-5-4-6-9-18)25(31)28-15-20-10-7-13-34-20/h4-14,23H,15H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyMYJLAPZKZNBVLY-QHCPKHFHSA-N
XLogP5.72
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 3215374
N-[2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 3215380
N-(2,4-dimethylphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 1457797
N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 3215419
N-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 3226640
N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 1457749
N-(3,4-dimethylphenyl)-2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 3215347
N-(3-methoxyphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315235
N-(3-methoxyphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315223
2-(3-chloro-4-methoxyanilino)-N-(furan-2-ylmethyl)propanamide
CID 43088814
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 133238575
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(furan-2-ylmethyl)acetamide
CID 1004854

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 1457831) is N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is MYJLAPZKZNBVLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-16-24(35-17(2)29-16)26(32)30(19-11-12-22(33-3)21(27)14-19)23(18-8-5-4-6-9-18)25(31)28-15-20-10-7-13-34-20/h4-14,23H,15H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1457831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).