[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

C31H37N5O2S — CID 57393081

IUPAC[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C31H37N5O2S/c1-21(22-7-10-25(38-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-39-20-23)30(37)35-14-16-36(17-15-35)31-33-28-5-3-4-6-29(28)34-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3,(H,33,34)/t21-,24-,26+,27-/m1/s1
InChIKeyAPRPXBJRNYTSIL-UFLJZRJVSA-N
MW543.74 g/mol
LogP5.58
Rot. Bonds7

About [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (PubChem CID 57393081) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
PubChem CID57393081
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC Name[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C31H37N5O2S/c1-21(22-7-10-25(38-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-39-20-23)30(37)35-14-16-36(17-15-35)31-33-28-5-3-4-6-29(28)34-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3,(H,33,34)/t21-,24-,26+,27-/m1/s1
InChIKeyAPRPXBJRNYTSIL-UFLJZRJVSA-N
XLogP5.58
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (CID 57393081) is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone is COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The InChIKey is APRPXBJRNYTSIL-UFLJZRJVSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-21(22-7-10-25(38-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-39-20-23)30(37)35-14-16-36(17-15-35)31-33-28-5-3-4-6-29(28)34-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3,(H,33,34)/t21-,24-,26+,27-/m1/s1.
What are the key properties of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone has a molecular weight of 543.74 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone is sourced from PubChem (CID 57393081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).