N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

C23H25N5O3S — CID 75489715

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)[nH]n2)cc1OC
InChIInChI=1S/C23H25N5O3S/c1-30-20-9-8-14(12-21(20)31-2)18-13-19(28-27-18)23(29)26-17(10-11-32-3)22-24-15-6-4-5-7-16(15)25-22/h4-9,12-13,17H,10-11H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t17-/m0/s1
InChIKeyBFBWYIUIERBFAB-KRWDZBQOSA-N
MW451.55 g/mol
LogP4.19
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 75489715) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID75489715
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)[nH]n2)cc1OC
InChIInChI=1S/C23H25N5O3S/c1-30-20-9-8-14(12-21(20)31-2)18-13-19(28-27-18)23(29)26-17(10-11-32-3)22-24-15-6-4-5-7-16(15)25-22/h4-9,12-13,17H,10-11H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t17-/m0/s1
InChIKeyBFBWYIUIERBFAB-KRWDZBQOSA-N
XLogP4.19
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
CID 124843377
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide
CID 41153080
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-phenylphenoxy)acetamide
CID 26919537
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71827980
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
CID 99871204
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 75489715) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)[nH]n2)cc1OC.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BFBWYIUIERBFAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-30-20-9-8-14(12-21(20)31-2)18-13-19(28-27-18)23(29)26-17(10-11-32-3)22-24-15-6-4-5-7-16(15)25-22/h4-9,12-13,17H,10-11H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 75489715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).