N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide

C21H25N5O2S — CID 56649048

IUPACN-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCC(=O)NCc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1
InChIInChI=1S/C21H25N5O2S/c1-14(27)22-11-16-13-29-20(23-16)24-19(28)17-10-18(21(2,3)4)25-26(17)12-15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3,(H,22,27)(H,23,24,28)
InChIKeyWGTCYOHHGBIYBF-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.57
Rot. Bonds6

About N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide

N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (PubChem CID 56649048) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
PubChem CID56649048
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCC(=O)NCc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1
InChIInChI=1S/C21H25N5O2S/c1-14(27)22-11-16-13-29-20(23-16)24-19(28)17-10-18(21(2,3)4)25-26(17)12-15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3,(H,22,27)(H,23,24,28)
InChIKeyWGTCYOHHGBIYBF-UHFFFAOYSA-N
XLogP3.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The IUPAC name of N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (CID 56649048) is N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is CC(=O)NCc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1.
What is the InChIKey of N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The InChIKey is WGTCYOHHGBIYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(27)22-11-16-13-29-20(23-16)24-19(28)17-10-18(21(2,3)4)25-26(17)12-15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3,(H,22,27)(H,23,24,28).
What are the key properties of N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetamidomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is sourced from PubChem (CID 56649048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).