N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide

C22H29N5O3S — CID 91639495

IUPACN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)C2)c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H29N5O3S/c1-5-13(2)20(21-23-17-8-6-7-9-18(17)24-21)25-22(28)19-14(3)26-27(15(19)4)16-10-11-31(29,30)12-16/h6-9,13,16,20H,5,10-12H2,1-4H3,(H,23,24)(H,25,28)/t13-,16?,20-/m0/s1
InChIKeySYDACWUKSPDYOF-SCGJFBFUSA-N
MW443.57 g/mol
LogP3.25
Rot. Bonds6

About N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 91639495) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID91639495
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)C2)c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H29N5O3S/c1-5-13(2)20(21-23-17-8-6-7-9-18(17)24-21)25-22(28)19-14(3)26-27(15(19)4)16-10-11-31(29,30)12-16/h6-9,13,16,20H,5,10-12H2,1-4H3,(H,23,24)(H,25,28)/t13-,16?,20-/m0/s1
InChIKeySYDACWUKSPDYOF-SCGJFBFUSA-N
XLogP3.25
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55877710
N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 124841345
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55863434
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2,3-dichlorobenzamide
CID 55862922
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 102564334
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 99807130
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51088261
N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95859471
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 94613930
2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 75495508
(4S)-N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-oxoimidazolidine-4-carboxamide
CID 97095652

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide (CID 91639495) is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide is CC[C@H](C)[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)C2)c1C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is SYDACWUKSPDYOF-SCGJFBFUSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-5-13(2)20(21-23-17-8-6-7-9-18(17)24-21)25-22(28)19-14(3)26-27(15(19)4)16-10-11-31(29,30)12-16/h6-9,13,16,20H,5,10-12H2,1-4H3,(H,23,24)(H,25,28)/t13-,16?,20-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide?
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 91639495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).