N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C26H31N5O3S — CID 155568803

IUPACN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)Nc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
InChIInChI=1S/C26H31N5O3S/c1-17-7-5-6-10-21(17)31-16-19(15-28-31)25(33)30-23-14-13-22(35-23)26(34)29-20(24(27)32)12-11-18-8-3-2-4-9-18/h5-7,10,13-16,18,20H,2-4,8-9,11-12H2,1H3,(H2,27,32)(H,29,34)(H,30,33)/t20-/m0/s1
InChIKeyMSUGMRXNAVLYFR-FQEVSTJZSA-N
MW493.63 g/mol
LogP4.44
Rot. Bonds9

About N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide

N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 155568803) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID155568803
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)Nc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
InChIInChI=1S/C26H31N5O3S/c1-17-7-5-6-10-21(17)31-16-19(15-28-31)25(33)30-23-14-13-22(35-23)26(34)29-20(24(27)32)12-11-18-8-3-2-4-9-18/h5-7,10,13-16,18,20H,2-4,8-9,11-12H2,1H3,(H2,27,32)(H,29,34)(H,30,33)/t20-/m0/s1
InChIKeyMSUGMRXNAVLYFR-FQEVSTJZSA-N
XLogP4.44
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 155568803) is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1cc(C(=O)Nc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1.
What is the InChIKey of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is MSUGMRXNAVLYFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-17-7-5-6-10-21(17)31-16-19(15-28-31)25(33)30-23-14-13-22(35-23)26(34)29-20(24(27)32)12-11-18-8-3-2-4-9-18/h5-7,10,13-16,18,20H,2-4,8-9,11-12H2,1H3,(H2,27,32)(H,29,34)(H,30,33)/t20-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155568803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).