N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide

C20H24N2O3S — CID 92672353

IUPACN-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide
SMILESCN(C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)C1CCCC1
InChIInChI=1S/C20H24N2O3S/c1-21(16-9-2-3-10-16)19(23)13-6-14-22-17-11-4-7-15-8-5-12-18(20(15)17)26(22,24)25/h4-5,7-8,11-12,16H,2-3,6,9-10,13-14H2,1H3
InChIKeyOBBMULGDGZEDGI-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.53
Rot. Bonds5

About N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide

N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide (PubChem CID 92672353) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide
PubChem CID92672353
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide
SMILESCN(C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)C1CCCC1
InChIInChI=1S/C20H24N2O3S/c1-21(16-9-2-3-10-16)19(23)13-6-14-22-17-11-4-7-15-8-5-12-18(20(15)17)26(22,24)25/h4-5,7-8,11-12,16H,2-3,6,9-10,13-14H2,1H3
InChIKeyOBBMULGDGZEDGI-UHFFFAOYSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 92682542
2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626481
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552052
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(3-methylphenyl)methyl]butanamide
CID 132624192
(2R)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100546864
(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566939
(2R)-2-[(2-chlorophenyl)methyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 100553533
3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644476
N-benzyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132676716
(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100592088
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(3-methylphenyl)methyl]butanamide
CID 100583905

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide?
The IUPAC name of N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide (CID 92672353) is N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide.
What is the SMILES notation for N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide?
The canonical SMILES for N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide is CN(C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O)C1CCCC1.
What is the InChIKey of N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide?
The InChIKey is OBBMULGDGZEDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21(16-9-2-3-10-16)19(23)13-6-14-22-17-11-4-7-15-8-5-12-18(20(15)17)26(22,24)25/h4-5,7-8,11-12,16H,2-3,6,9-10,13-14H2,1H3.
What are the key properties of N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide?
N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide has a molecular weight of 372.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylbutanamide is sourced from PubChem (CID 92672353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).