cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide

C17H24N4OS — CID 155164830

IUPACcis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)[C@H](NC#N)C[C@H]1C(=O)Nc1cnc(C2CCCCC2)s1
InChIInChI=1S/C17H24N4OS/c1-17(2)12(8-13(17)20-10-18)15(22)21-14-9-19-16(23-14)11-6-4-3-5-7-11/h9,11-13,20H,3-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyRERCFRZZVFGKSV-QWHCGFSZSA-N
MW332.47 g/mol
LogP3.61
Rot. Bonds4

About cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide

cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide (PubChem CID 155164830) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide
PubChem CID155164830
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Namecis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)[C@H](NC#N)C[C@H]1C(=O)Nc1cnc(C2CCCCC2)s1
InChIInChI=1S/C17H24N4OS/c1-17(2)12(8-13(17)20-10-18)15(22)21-14-9-19-16(23-14)11-6-4-3-5-7-11/h9,11-13,20H,3-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyRERCFRZZVFGKSV-QWHCGFSZSA-N
XLogP3.61
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide (CID 155164830) is cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide is CC1(C)[C@H](NC#N)C[C@H]1C(=O)Nc1cnc(C2CCCCC2)s1.
What is the InChIKey of cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide?
The InChIKey is RERCFRZZVFGKSV-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-17(2)12(8-13(17)20-10-18)15(22)21-14-9-19-16(23-14)11-6-4-3-5-7-11/h9,11-13,20H,3-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide?
cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-2,2-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 155164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).