N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide

C16H21ClN4OS — CID 155164770

IUPACN-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2nc(Cl)c(C3CCCCC3)s2)CC(NC#N)C1
InChIInChI=1S/C16H21ClN4OS/c1-16(7-11(8-16)19-9-18)14(22)21-15-20-13(17)12(23-15)10-5-3-2-4-6-10/h10-11,19H,2-8H2,1H3,(H,20,21,22)
InChIKeyVHAJVEUFIXWWSS-UHFFFAOYSA-N
MW352.89 g/mol
LogP4.02
Rot. Bonds4

About N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide

N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide (PubChem CID 155164770) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
PubChem CID155164770
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC NameN-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2nc(Cl)c(C3CCCCC3)s2)CC(NC#N)C1
InChIInChI=1S/C16H21ClN4OS/c1-16(7-11(8-16)19-9-18)14(22)21-15-20-13(17)12(23-15)10-5-3-2-4-6-10/h10-11,19H,2-8H2,1H3,(H,20,21,22)
InChIKeyVHAJVEUFIXWWSS-UHFFFAOYSA-N
XLogP4.02
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.02
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 N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide (CID 155164770) is N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide is CC1(C(=O)Nc2nc(Cl)c(C3CCCCC3)s2)CC(NC#N)C1.
What is the InChIKey of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
The InChIKey is VHAJVEUFIXWWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-16(7-11(8-16)19-9-18)14(22)21-15-20-13(17)12(23-15)10-5-3-2-4-6-10/h10-11,19H,2-8H2,1H3,(H,20,21,22).
What are the key properties of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide has a molecular weight of 352.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 155164770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).