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

C14H19ClN4OS — CID 167110060

IUPACN-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2nc(Cl)c(C(C)(C)C)s2)CC(NC#N)C1
InChIInChI=1S/C14H19ClN4OS/c1-13(2,3)9-10(15)18-12(21-9)19-11(20)14(4)5-8(6-14)17-7-16/h8,17H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyYDCVSZORJOHHRT-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.27
Rot. Bonds3

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

N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide (PubChem CID 167110060) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
PubChem CID167110060
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC NameN-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2nc(Cl)c(C(C)(C)C)s2)CC(NC#N)C1
InChIInChI=1S/C14H19ClN4OS/c1-13(2,3)9-10(15)18-12(21-9)19-11(20)14(4)5-8(6-14)17-7-16/h8,17H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyYDCVSZORJOHHRT-UHFFFAOYSA-N
XLogP3.27
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.27
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-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide (CID 167110060) is N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide is CC1(C(=O)Nc2nc(Cl)c(C(C)(C)C)s2)CC(NC#N)C1.
What is the InChIKey of N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
The InChIKey is YDCVSZORJOHHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-13(2,3)9-10(15)18-12(21-9)19-11(20)14(4)5-8(6-14)17-7-16/h8,17H,5-6H2,1-4H3,(H,18,19,20).
What are the key properties of N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide?
N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide has a molecular weight of 326.85 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 167110060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).