(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

C21H24N2O3S — CID 99972048

IUPAC(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)[C@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C21H24N2O3S/c24-20(18-14-16-8-4-5-11-19(16)27(25,26)23-18)22-15-21(12-6-7-13-21)17-9-2-1-3-10-17/h1-5,8-11,18,23H,6-7,12-15H2,(H,22,24)/t18-/m1/s1
InChIKeyVYKMFLXOHADXOX-GOSISDBHSA-N
MW384.50 g/mol
LogP2.52
Rot. Bonds4

About (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 99972048) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID99972048
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)[C@H]1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C21H24N2O3S/c24-20(18-14-16-8-4-5-11-19(16)27(25,26)23-18)22-15-21(12-6-7-13-21)17-9-2-1-3-10-17/h1-5,8-11,18,23H,6-7,12-15H2,(H,22,24)/t18-/m1/s1
InChIKeyVYKMFLXOHADXOX-GOSISDBHSA-N
XLogP2.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-phenylcyclopentyl)methyl]pyrrolidine-2-carboxamide
CID 110481276
N-[(1-phenylcyclopentyl)methyl]cyclohexanecarboxamide
CID 18128273
5-(4-hydroxyphenyl)-N-[(1-phenylcyclopentyl)methyl]pyrazolidine-3-carboxamide
CID 134081161
N-[(1-phenylcyclopentyl)methyl]piperidine-4-carboxamide
CID 119275845
(3R)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974762
(3S)-1,1-dioxo-N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 99974761
1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77080680
N-(2-methylpropyl)-N'-[(1-phenylcyclopentyl)methyl]oxamide
CID 40566076
N-[(1-phenylcyclohexyl)methyl]oxane-4-carboxamide
CID 51078296
N-[(1-phenylcyclopropyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42938379
(3S)-N-[(1-phenylcyclopentyl)methyl]oxolane-3-carboxamide
CID 95272452
3-amino-N-[(1-phenylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 119698154

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (CID 99972048) is (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is O=C(NCC1(c2ccccc2)CCCC1)[C@H]1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is VYKMFLXOHADXOX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-20(18-14-16-8-4-5-11-19(16)27(25,26)23-18)22-15-21(12-6-7-13-21)17-9-2-1-3-10-17/h1-5,8-11,18,23H,6-7,12-15H2,(H,22,24)/t18-/m1/s1.
What are the key properties of (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
(3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-N-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 99972048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).