N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide

C16H24N4OS — CID 99815148

IUPACN-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nc(CN(CCC#N)C(C)(C)C)cs1)C1CC1
InChIInChI=1S/C16H24N4OS/c1-12(21)20(14-6-7-14)15-18-13(11-22-15)10-19(9-5-8-17)16(2,3)4/h11,14H,5-7,9-10H2,1-4H3
InChIKeyAXSVTZGDYZIXRW-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.17
Rot. Bonds6

About N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide

N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide (PubChem CID 99815148) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
PubChem CID99815148
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nc(CN(CCC#N)C(C)(C)C)cs1)C1CC1
InChIInChI=1S/C16H24N4OS/c1-12(21)20(14-6-7-14)15-18-13(11-22-15)10-19(9-5-8-17)16(2,3)4/h11,14H,5-7,9-10H2,1-4H3
InChIKeyAXSVTZGDYZIXRW-UHFFFAOYSA-N
XLogP3.17
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
The IUPAC name of N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide (CID 99815148) is N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide is CC(=O)N(c1nc(CN(CCC#N)C(C)(C)C)cs1)C1CC1.
What is the InChIKey of N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
The InChIKey is AXSVTZGDYZIXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-12(21)20(14-6-7-14)15-18-13(11-22-15)10-19(9-5-8-17)16(2,3)4/h11,14H,5-7,9-10H2,1-4H3.
What are the key properties of N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide?
N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide has a molecular weight of 320.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[tert-butyl(2-cyanoethyl)amino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 99815148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).