N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide

C23H30N4OS — CID 124873381

IUPACN-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
SMILESCC[C@@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H30N4OS/c1-3-17(2)21(22-24-18-8-4-5-9-19(18)25-22)26-20(28)16-23(10-14-29-15-11-23)27-12-6-7-13-27/h4-9,12-13,17,21H,3,10-11,14-16H2,1-2H3,(H,24,25)(H,26,28)/t17-,21-/m1/s1
InChIKeyAMDHYBMSWXTRSE-DYESRHJHSA-N
MW410.59 g/mol
LogP4.88
Rot. Bonds7

About N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide

N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide (PubChem CID 124873381) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
PubChem CID124873381
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC NameN-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
SMILESCC[C@@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H30N4OS/c1-3-17(2)21(22-24-18-8-4-5-9-19(18)25-22)26-20(28)16-23(10-14-29-15-11-23)27-12-6-7-13-27/h4-9,12-13,17,21H,3,10-11,14-16H2,1-2H3,(H,24,25)(H,26,28)/t17-,21-/m1/s1
InChIKeyAMDHYBMSWXTRSE-DYESRHJHSA-N
XLogP4.88
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
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N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
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N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55814528
2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51960117
N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The IUPAC name of N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide (CID 124873381) is N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide.
What is the SMILES notation for N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The canonical SMILES for N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide is CC[C@@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The InChIKey is AMDHYBMSWXTRSE-DYESRHJHSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-3-17(2)21(22-24-18-8-4-5-9-19(18)25-22)26-20(28)16-23(10-14-29-15-11-23)27-12-6-7-13-27/h4-9,12-13,17,21H,3,10-11,14-16H2,1-2H3,(H,24,25)(H,26,28)/t17-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide has a molecular weight of 410.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide is sourced from PubChem (CID 124873381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).