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

C22H29N5OS — CID 155560481

IUPACN-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCC(C)C(N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1
InChIInChI=1S/C22H29N5OS/c1-14(2)19(23)16-13-29-21(24-16)25-20(28)17-11-18(22(3,4)5)26-27(17)12-15-9-7-6-8-10-15/h6-11,13-14,19H,12,23H2,1-5H3,(H,24,25,28)
InChIKeyCLDPAGZCSBWTSH-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.59
Rot. Bonds6

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

N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (PubChem CID 155560481) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
PubChem CID155560481
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCC(C)C(N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1
InChIInChI=1S/C22H29N5OS/c1-14(2)19(23)16-13-29-21(24-16)25-20(28)17-11-18(22(3,4)5)26-27(17)12-15-9-7-6-8-10-15/h6-11,13-14,19H,12,23H2,1-5H3,(H,24,25,28)
InChIKeyCLDPAGZCSBWTSH-UHFFFAOYSA-N
XLogP4.59
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The IUPAC name of N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (CID 155560481) is N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is CC(C)C(N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1.
What is the InChIKey of N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The InChIKey is CLDPAGZCSBWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-14(2)19(23)16-13-29-21(24-16)25-20(28)17-11-18(22(3,4)5)26-27(17)12-15-9-7-6-8-10-15/h6-11,13-14,19H,12,23H2,1-5H3,(H,24,25,28).
What are the key properties of N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide has a molecular weight of 411.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is sourced from PubChem (CID 155560481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).