[(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide

C15H21ClN4OS — CID 167110055

IUPAC[(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide
SMILESCC(C)(C)c1sc(N2CCCC[C@@H](NC#N)CC2=O)nc1Cl
InChIInChI=1S/C15H21ClN4OS/c1-15(2,3)12-13(16)19-14(22-12)20-7-5-4-6-10(18-9-17)8-11(20)21/h10,18H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyIIXLDIYZXMRQJR-SNVBAGLBSA-N
MW340.88 g/mol
LogP3.44
Rot. Bonds2

About [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide

[(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide (PubChem CID 167110055) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide.

Molecular Properties

Compound Name[(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide
PubChem CID167110055
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC Name[(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide
SMILESCC(C)(C)c1sc(N2CCCC[C@@H](NC#N)CC2=O)nc1Cl
InChIInChI=1S/C15H21ClN4OS/c1-15(2,3)12-13(16)19-14(22-12)20-7-5-4-6-10(18-9-17)8-11(20)21/h10,18H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyIIXLDIYZXMRQJR-SNVBAGLBSA-N
XLogP3.44
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
CID 167110060
4-chloro-2-[3-(methylamino)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 106595966
N-(4-chloro-2-cyclohexyl-1,3-thiazol-5-yl)-3-(cyanoamino)cyclobutane-1-carboxamide
CID 155164782
N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanoamino)-1-methylcyclobutane-1-carboxamide
CID 155164770
4-chloro-2-(cyclopentylamino)-1,3-thiazole-5-carbonitrile
CID 106594988
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 168689942
4-chloro-2-(cycloheptylamino)-1,3-thiazole-5-carbonitrile
CID 106595131
[1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55545351
methyl 4-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 54926768
N-cyclobutyl-5-oxo-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 154568494
tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 123749318
4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687257

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide?
The IUPAC name of [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide (CID 167110055) is [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide.
What is the SMILES notation for [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide?
The canonical SMILES for [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide is CC(C)(C)c1sc(N2CCCC[C@@H](NC#N)CC2=O)nc1Cl.
What is the InChIKey of [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide?
The InChIKey is IIXLDIYZXMRQJR-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-15(2,3)12-13(16)19-14(22-12)20-7-5-4-6-10(18-9-17)8-11(20)21/h10,18H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide?
[(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide has a molecular weight of 340.88 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-(5-tert-butyl-4-chloro-1,3-thiazol-2-yl)-2-oxoazocan-4-yl]cyanamide is sourced from PubChem (CID 167110055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).