(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C18H25N5O2S — CID 146607552

IUPAC(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@H]([C@@H](C)CC)CCc2c1cn(C)c2C(=O)Nc1ccncc1
InChIInChI=1S/C18H25N5O2S/c1-4-12(2)15-6-5-14-16(26(19,25)22-15)11-23(3)17(14)18(24)21-13-7-9-20-10-8-13/h7-12,15H,4-6H2,1-3H3,(H2,19,22,25)(H,20,21,24)/t12-,15-,26?/m0/s1
InChIKeyIDFABTRWFCFPQL-SYYHUJLCSA-N
MW375.50 g/mol
LogP2.94
Rot. Bonds4

About (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607552) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607552
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@H]([C@@H](C)CC)CCc2c1cn(C)c2C(=O)Nc1ccncc1
InChIInChI=1S/C18H25N5O2S/c1-4-12(2)15-6-5-14-16(26(19,25)22-15)11-23(3)17(14)18(24)21-13-7-9-20-10-8-13/h7-12,15H,4-6H2,1-3H3,(H2,19,22,25)(H,20,21,24)/t12-,15-,26?/m0/s1
InChIKeyIDFABTRWFCFPQL-SYYHUJLCSA-N
XLogP2.94
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide with MolForge

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Related Compounds

(3R)-3-[(2S)-butan-2-yl]-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607494
(3R)-N-(2-chloro-4-pyridinyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607519
1-imino-3-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426172
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
(3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607446
1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607757
(3S)-3-benzyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607711
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607794
3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 140762743
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167697025
N-[3-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826
(3R)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607710

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607552) is (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@H]([C@@H](C)CC)CCc2c1cn(C)c2C(=O)Nc1ccncc1.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is IDFABTRWFCFPQL-SYYHUJLCSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-12(2)15-6-5-14-16(26(19,25)22-15)11-23(3)17(14)18(24)21-13-7-9-20-10-8-13/h7-12,15H,4-6H2,1-3H3,(H2,19,22,25)(H,20,21,24)/t12-,15-,26?/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).