(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C24H27N5O4S — CID 125176641

IUPAC(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCCCC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)Cc1cnn(-c3cccc(OC)c3)c1)C2
InChIInChI=1S/C24H27N5O4S/c1-4-6-21(31)27-24-26-19-9-16(10-20(30)22(19)34-24)23(32)28(2)13-15-12-25-29(14-15)17-7-5-8-18(11-17)33-3/h5,7-8,11-12,14,16H,4,6,9-10,13H2,1-3H3,(H,26,27,31)/t16-/m0/s1
InChIKeyOHPVOTLBACQKJO-INIZCTEOSA-N
MW481.58 g/mol
LogP3.48
Rot. Bonds8

About (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 125176641) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID125176641
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCCCC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)Cc1cnn(-c3cccc(OC)c3)c1)C2
InChIInChI=1S/C24H27N5O4S/c1-4-6-21(31)27-24-26-19-9-16(10-20(30)22(19)34-24)23(32)28(2)13-15-12-25-29(14-15)17-7-5-8-18(11-17)33-3/h5,7-8,11-12,14,16H,4,6,9-10,13H2,1-3H3,(H,26,27,31)/t16-/m0/s1
InChIKeyOHPVOTLBACQKJO-INIZCTEOSA-N
XLogP3.48
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 131915151
(1S,5R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;hydrochloride
CID 154897157
(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163335027
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 86284156
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 39982908
N-[(1-benzylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42947066
[2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]-1,3-thiazol-4-yl]methanol
CID 72861471
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylindolizine-3-carboxamide
CID 162630973
(2R)-2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 124757474
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-(N-methylanilino)acetamide
CID 70732597
2-[(4R)-2,5-dioxoimidazolidin-4-yl]-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methylacetamide
CID 95897893

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 125176641) is (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is CCCC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)Cc1cnn(-c3cccc(OC)c3)c1)C2.
What is the InChIKey of (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is OHPVOTLBACQKJO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-4-6-21(31)27-24-26-19-9-16(10-20(30)22(19)34-24)23(32)28(2)13-15-12-25-29(14-15)17-7-5-8-18(11-17)33-3/h5,7-8,11-12,14,16H,4,6,9-10,13H2,1-3H3,(H,26,27,31)/t16-/m0/s1.
What are the key properties of (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 125176641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).