cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide

C17H28N2O2S — CID 95623329

IUPACcis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide
SMILESO=C(NC1CCSCC1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C17H28N2O2S/c20-16(18-13-7-11-22-12-8-13)14-5-1-2-6-15(14)17(21)19-9-3-4-10-19/h13-15H,1-12H2,(H,18,20)/t14-,15+/m0/s1
InChIKeyZKKPSAMUNLRUFK-LSDHHAIUSA-N
MW324.49 g/mol
LogP2.43
Rot. Bonds3

About cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide

cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide (PubChem CID 95623329) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide
PubChem CID95623329
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Namecis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide
SMILESO=C(NC1CCSCC1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C17H28N2O2S/c20-16(18-13-7-11-22-12-8-13)14-5-1-2-6-15(14)17(21)19-9-3-4-10-19/h13-15H,1-12H2,(H,18,20)/t14-,15+/m0/s1
InChIKeyZKKPSAMUNLRUFK-LSDHHAIUSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide (CID 95623329) is cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide is O=C(NC1CCSCC1)[C@H]1CCCC[C@H]1C(=O)N1CCCC1.
What is the InChIKey of cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide?
The InChIKey is ZKKPSAMUNLRUFK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N2O2S/c20-16(18-13-7-11-22-12-8-13)14-5-1-2-6-15(14)17(21)19-9-3-4-10-19/h13-15H,1-12H2,(H,18,20)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide?
cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide has a molecular weight of 324.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95623329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).