(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C24H25N3O4S — CID 40934815

IUPAC(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NCc2ccccc2OC)cc1
InChIInChI=1S/C24H25N3O4S/c1-30-17-12-10-15(11-13-17)22(28)27-24-26-21-18(7-5-9-20(21)32-24)23(29)25-14-16-6-3-4-8-19(16)31-2/h3-4,6,8,10-13,18H,5,7,9,14H2,1-2H3,(H,25,29)(H,26,27,28)/t18-/m0/s1
InChIKeyKZOLBYFCDKHBTI-SFHVURJKSA-N
MW451.55 g/mol
LogP4.15
Rot. Bonds7

About (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 40934815) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID40934815
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NCc2ccccc2OC)cc1
InChIInChI=1S/C24H25N3O4S/c1-30-17-12-10-15(11-13-17)22(28)27-24-26-21-18(7-5-9-20(21)32-24)23(29)25-14-16-6-3-4-8-19(16)31-2/h3-4,6,8,10-13,18H,5,7,9,14H2,1-2H3,(H,25,29)(H,26,27,28)/t18-/m0/s1
InChIKeyKZOLBYFCDKHBTI-SFHVURJKSA-N
XLogP4.15
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
2-(1,3-benzodioxole-5-carbonylamino)-N-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947694
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945625
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936002
(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934759
2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
N-[(2,6-difluorophenyl)methyl]-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947938
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007228
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947852
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945657
methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945610

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 40934815) is (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NCc2ccccc2OC)cc1.
What is the InChIKey of (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is KZOLBYFCDKHBTI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-30-17-12-10-15(11-13-17)22(28)27-24-26-21-18(7-5-9-20(21)32-24)23(29)25-14-16-6-3-4-8-19(16)31-2/h3-4,6,8,10-13,18H,5,7,9,14H2,1-2H3,(H,25,29)(H,26,27,28)/t18-/m0/s1.
What are the key properties of (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 40934815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).