N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide

C17H18N4OS — CID 86791071

IUPACN-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nc(CNc2ccc(CC#N)cc2)cs1)C1CC1
InChIInChI=1S/C17H18N4OS/c1-12(22)21(16-6-7-16)17-20-15(11-23-17)10-19-14-4-2-13(3-5-14)8-9-18/h2-5,11,16,19H,6-8,10H2,1H3
InChIKeyPCXAFNASLYTOKJ-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.34
Rot. Bonds6

About N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide

N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide (PubChem CID 86791071) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
PubChem CID86791071
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nc(CNc2ccc(CC#N)cc2)cs1)C1CC1
InChIInChI=1S/C17H18N4OS/c1-12(22)21(16-6-7-16)17-20-15(11-23-17)10-19-14-4-2-13(3-5-14)8-9-18/h2-5,11,16,19H,6-8,10H2,1H3
InChIKeyPCXAFNASLYTOKJ-UHFFFAOYSA-N
XLogP3.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
The IUPAC name of N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide (CID 86791071) is N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide is CC(=O)N(c1nc(CNc2ccc(CC#N)cc2)cs1)C1CC1.
What is the InChIKey of N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
The InChIKey is PCXAFNASLYTOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12(22)21(16-6-7-16)17-20-15(11-23-17)10-19-14-4-2-13(3-5-14)8-9-18/h2-5,11,16,19H,6-8,10H2,1H3.
What are the key properties of N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide has a molecular weight of 326.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 86791071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).