N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide

C17H22N6O2S2 — CID 38308258

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nc(NC(=O)CCc2c(C)nn(CCC#N)c2C)sc1SCC(N)=O
InChIInChI=1S/C17H22N6O2S2/c1-10-13(12(3)23(22-10)8-4-7-18)5-6-15(25)21-17-20-11(2)16(27-17)26-9-14(19)24/h4-6,8-9H2,1-3H3,(H2,19,24)(H,20,21,25)
InChIKeyWPPPARNGQSPASE-UHFFFAOYSA-N
MW406.54 g/mol
LogP2.33
Rot. Bonds9

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 38308258) has the molecular formula C17H22N6O2S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID38308258
Molecular FormulaC17H22N6O2S2
Molecular Weight406.54 g/mol
Exact Mass406.12
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nc(NC(=O)CCc2c(C)nn(CCC#N)c2C)sc1SCC(N)=O
InChIInChI=1S/C17H22N6O2S2/c1-10-13(12(3)23(22-10)8-4-7-18)5-6-15(25)21-17-20-11(2)16(27-17)26-9-14(19)24/h4-6,8-9H2,1-3H3,(H2,19,24)(H,20,21,25)
InChIKeyWPPPARNGQSPASE-UHFFFAOYSA-N
XLogP2.33
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (CID 38308258) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nc(NC(=O)CCc2c(C)nn(CCC#N)c2C)sc1SCC(N)=O.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is WPPPARNGQSPASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S2/c1-10-13(12(3)23(22-10)8-4-7-18)5-6-15(25)21-17-20-11(2)16(27-17)26-9-14(19)24/h4-6,8-9H2,1-3H3,(H2,19,24)(H,20,21,25).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 406.54 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 38308258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).