(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C18H27N3O3S — CID 42320611

IUPAC(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)C(C)C)C2
InChIInChI=1S/C18H27N3O3S/c1-6-11(4)7-15(23)20-18-19-13-8-12(9-14(22)16(13)25-18)17(24)21(5)10(2)3/h10-12H,6-9H2,1-5H3,(H,19,20,23)/t11-,12+/m1/s1
InChIKeyBBNYKVFHMGHCAW-NEPJUHHUSA-N
MW365.50 g/mol
LogP3.13
Rot. Bonds6

About (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 42320611) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID42320611
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)C(C)C)C2
InChIInChI=1S/C18H27N3O3S/c1-6-11(4)7-15(23)20-18-19-13-8-12(9-14(22)16(13)25-18)17(24)21(5)10(2)3/h10-12H,6-9H2,1-5H3,(H,19,20,23)/t11-,12+/m1/s1
InChIKeyBBNYKVFHMGHCAW-NEPJUHHUSA-N
XLogP3.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-methyl-2-[[(3S)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42320616
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42321973
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 118760152
(5R)-7-oxo-2-(3-phenoxypropanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125176155
(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125157477
(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42274064
(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
N-[(5S)-5-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 40512923
3-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-5-phenylpentanamide
CID 86885284
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560

Frequently Asked Questions

What is the IUPAC name of (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 42320611) is (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is CC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N(C)C(C)C)C2.
What is the InChIKey of (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is BBNYKVFHMGHCAW-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-6-11(4)7-15(23)20-18-19-13-8-12(9-14(22)16(13)25-18)17(24)21(5)10(2)3/h10-12H,6-9H2,1-5H3,(H,19,20,23)/t11-,12+/m1/s1.
What are the key properties of (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 42320611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).