4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

C20H25N3O3S — CID 2478586

IUPAC4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1
InChIInChI=1S/C20H25N3O3S/c1-12(2)17(22-18(24)13-8-10-14(26-3)11-9-13)19(25)23-20-21-15-6-4-5-7-16(15)27-20/h8-12,17H,4-7H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1
InChIKeyZGENYBHEHWRKKQ-KRWDZBQOSA-N
MW387.51 g/mol
LogP3.42
Rot. Bonds6

About 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 2478586) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
PubChem CID2478586
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1
InChIInChI=1S/C20H25N3O3S/c1-12(2)17(22-18(24)13-8-10-14(26-3)11-9-13)19(25)23-20-21-15-6-4-5-7-16(15)27-20/h8-12,17H,4-7H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1
InChIKeyZGENYBHEHWRKKQ-KRWDZBQOSA-N
XLogP3.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
Prop-2-enyl 2-[(4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2138172
2-{[3-(4-methoxyphenyl)propanoyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 4466078
2-({[(4-methoxybenzoyl)amino]carbothioyl}amino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 1000196
3,4-dimethoxy-N-{(R)-1-[3-((S)-6-propylamino-4,5,6,7-tetrahydro-benzothiazol-2-ylcarbamoyl)-phenyl]-ethyl}-benzamide
CID 56597183
3-chloro-4-methoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
CID 56597184
4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
CID 88561625
N-(4-methoxybenzyl)-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096818
N,N,4-trimethyl-2-({[(4-propoxybenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxamide
CID 1767991
3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3528738
3-methoxy-N-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}benzamide
CID 3944789
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 3977793

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (CID 2478586) is 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The InChIKey is ZGENYBHEHWRKKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-12(2)17(22-18(24)13-8-10-14(26-3)11-9-13)19(25)23-20-21-15-6-4-5-7-16(15)27-20/h8-12,17H,4-7H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 387.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 2478586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).