N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide

C22H27N5O3S — CID 45177207

IUPACN-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
SMILESCc1nc(C(C)N(C)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)c(C)s1
InChIInChI=1S/C22H27N5O3S/c1-15(22-16(2)31-17(3)24-22)26(4)21(29)14-27-13-18(12-23-27)25-20(28)10-11-30-19-8-6-5-7-9-19/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,28)
InChIKeyGLOLSQVPFGGAPP-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.58
Rot. Bonds9

About N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide

N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide (PubChem CID 45177207) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
PubChem CID45177207
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
SMILESCc1nc(C(C)N(C)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)c(C)s1
InChIInChI=1S/C22H27N5O3S/c1-15(22-16(2)31-17(3)24-22)26(4)21(29)14-27-13-18(12-23-27)25-20(28)10-11-30-19-8-6-5-7-9-19/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,28)
InChIKeyGLOLSQVPFGGAPP-UHFFFAOYSA-N
XLogP3.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?
The IUPAC name of N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide (CID 45177207) is N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide.
What is the SMILES notation for N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?
The canonical SMILES for N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide is Cc1nc(C(C)N(C)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)c(C)s1.
What is the InChIKey of N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?
The InChIKey is GLOLSQVPFGGAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15(22-16(2)31-17(3)24-22)26(4)21(29)14-27-13-18(12-23-27)25-20(28)10-11-30-19-8-6-5-7-9-19/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,28).
What are the key properties of N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?
N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide has a molecular weight of 441.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide is sourced from PubChem (CID 45177207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).