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

C21H25N3O4S — CID 40934759

IUPAC(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H25N3O4S/c1-27-14-9-7-13(8-10-14)19(25)24-21-23-18-16(5-2-6-17(18)29-21)20(26)22-12-15-4-3-11-28-15/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,26)(H,23,24,25)/t15-,16-/m0/s1
InChIKeyRVHNHQXZCOTYBX-HOTGVXAUSA-N
MW415.52 g/mol
LogP3.12
Rot. Bonds6

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

(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 40934759) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID40934759
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H25N3O4S/c1-27-14-9-7-13(8-10-14)19(25)24-21-23-18-16(5-2-6-17(18)29-21)20(26)22-12-15-4-3-11-28-15/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,26)(H,23,24,25)/t15-,16-/m0/s1
InChIKeyRVHNHQXZCOTYBX-HOTGVXAUSA-N
XLogP3.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945883
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
(4S)-2-[(4-methoxybenzoyl)amino]-N-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934815
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
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945625
4-methoxy-N-[(4R)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 40926677
2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 40934759) is (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is RVHNHQXZCOTYBX-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-27-14-9-7-13(8-10-14)19(25)24-21-23-18-16(5-2-6-17(18)29-21)20(26)22-12-15-4-3-11-28-15/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,26)(H,23,24,25)/t15-,16-/m0/s1.
What are the key properties of (4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 3.12, 6 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-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 40934759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).