N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide

C18H29N3O2S2 — CID 140731671

IUPACN-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
SMILESO=C(NC1CCCC1C(=O)N1CCSCC1)C1NC2CCCCC2S1
InChIInChI=1S/C18H29N3O2S2/c22-16(17-20-14-5-1-2-7-15(14)25-17)19-13-6-3-4-12(13)18(23)21-8-10-24-11-9-21/h12-15,17,20H,1-11H2,(H,19,22)
InChIKeyIWKNOAHUUOTLIT-UHFFFAOYSA-N
MW383.58 g/mol
LogP1.82
Rot. Bonds3

About N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide

N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 140731671) has the molecular formula C18H29N3O2S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
PubChem CID140731671
Molecular FormulaC18H29N3O2S2
Molecular Weight383.58 g/mol
Exact Mass383.17
IUPAC NameN-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
SMILESO=C(NC1CCCC1C(=O)N1CCSCC1)C1NC2CCCCC2S1
InChIInChI=1S/C18H29N3O2S2/c22-16(17-20-14-5-1-2-7-15(14)25-17)19-13-6-3-4-12(13)18(23)21-8-10-24-11-9-21/h12-15,17,20H,1-11H2,(H,19,22)
InChIKeyIWKNOAHUUOTLIT-UHFFFAOYSA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide 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 N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide (CID 140731671) is N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide is O=C(NC1CCCC1C(=O)N1CCSCC1)C1NC2CCCCC2S1.
What is the InChIKey of N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is IWKNOAHUUOTLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S2/c22-16(17-20-14-5-1-2-7-15(14)25-17)19-13-6-3-4-12(13)18(23)21-8-10-24-11-9-21/h12-15,17,20H,1-11H2,(H,19,22).
What are the key properties of N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 383.58 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 140731671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).