N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C18H24N2O2S — CID 9273025

IUPACN-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C18H24N2O2S/c1-13-6-2-3-7-14(13)19-17(21)10-11-20-15-8-4-5-9-16(15)23-12-18(20)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyKOOIHZWXWZSRSB-KBPBESRZSA-N
MW332.47 g/mol
LogP3.21
Rot. Bonds4

About N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 9273025) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID9273025
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C18H24N2O2S/c1-13-6-2-3-7-14(13)19-17(21)10-11-20-15-8-4-5-9-16(15)23-12-18(20)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyKOOIHZWXWZSRSB-KBPBESRZSA-N
XLogP3.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468
3-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 729676
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 11934841
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
N-[2-(aminomethyl)cyclohexyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119609714
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
N-(2-methylcyclohexyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18145024
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35236252

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 9273025) is N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is C[C@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is KOOIHZWXWZSRSB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13-6-2-3-7-14(13)19-17(21)10-11-20-15-8-4-5-9-16(15)23-12-18(20)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 332.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 9273025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).