2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one

C25H33NO2S2 — CID 143567054

IUPAC2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2C3CC4CC5(C)CC6(C)C3(CS2=O)C456)C2CCCC2)s1
InChIInChI=1S/C25H33NO2S2/c1-15-9-10-19(29-15)23(4,16-7-5-6-8-16)20(27)26-18-11-17-12-21(2)13-22(3)24(18,14-30(26)28)25(17,21)22/h9-10,16-18H,5-8,11-14H2,1-4H3
InChIKeyKUZFQFVCQXHXOD-UHFFFAOYSA-N
MW443.68 g/mol
LogP5.21
Rot. Bonds3

About 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one

2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 143567054) has the molecular formula C25H33NO2S2 and a molecular weight of 443.68 g/mol. Its IUPAC name is 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one
PubChem CID143567054
Molecular FormulaC25H33NO2S2
Molecular Weight443.68 g/mol
Exact Mass443.20
IUPAC Name2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(C(C)(C(=O)N2C3CC4CC5(C)CC6(C)C3(CS2=O)C456)C2CCCC2)s1
InChIInChI=1S/C25H33NO2S2/c1-15-9-10-19(29-15)23(4,16-7-5-6-8-16)20(27)26-18-11-17-12-21(2)13-22(3)24(18,14-30(26)28)25(17,21)22/h9-10,16-18H,5-8,11-14H2,1-4H3
InChIKeyKUZFQFVCQXHXOD-UHFFFAOYSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one (CID 143567054) is 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one is Cc1ccc(C(C)(C(=O)N2C3CC4CC5(C)CC6(C)C3(CS2=O)C456)C2CCCC2)s1.
What is the InChIKey of 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is KUZFQFVCQXHXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S2/c1-15-9-10-19(29-15)23(4,16-7-5-6-8-16)20(27)26-18-11-17-12-21(2)13-22(3)24(18,14-30(26)28)25(17,21)22/h9-10,16-18H,5-8,11-14H2,1-4H3.
What are the key properties of 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one?
2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 443.68 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(10,12-dimethyl-4-oxo-4λ4-thia-5-azapentacyclo[6.4.0.01,10.02,6.02,12]dodecan-5-yl)-2-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 143567054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).