[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

C30H37ClN4OS — CID 57396581

IUPAC[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
SMILESCc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C30H37ClN4OS/c1-21-4-6-23(7-5-21)30(2,3)33-25-9-10-26(27(18-25)22-12-17-37-20-22)29(36)35-15-13-34(14-16-35)28-11-8-24(31)19-32-28/h4-8,11-12,17,19-20,25-27,33H,9-10,13-16,18H2,1-3H3/t25-,26+,27-/m1/s1
InChIKeyVQKCCZVESKKTGU-KWXIBIRDSA-N
MW537.17 g/mol
LogP6.23
Rot. Bonds6

About [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone (PubChem CID 57396581) has the molecular formula C30H37ClN4OS and a molecular weight of 537.17 g/mol. Its IUPAC name is [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
PubChem CID57396581
Molecular FormulaC30H37ClN4OS
Molecular Weight537.17 g/mol
Exact Mass536.24
IUPAC Name[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
SMILESCc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C30H37ClN4OS/c1-21-4-6-23(7-5-21)30(2,3)33-25-9-10-26(27(18-25)22-12-17-37-20-22)29(36)35-15-13-34(14-16-35)28-11-8-24(31)19-32-28/h4-8,11-12,17,19-20,25-27,33H,9-10,13-16,18H2,1-3H3/t25-,26+,27-/m1/s1
InChIKeyVQKCCZVESKKTGU-KWXIBIRDSA-N
XLogP6.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.17
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?
The IUPAC name of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone (CID 57396581) is [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone.
What is the SMILES notation for [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?
The canonical SMILES for [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone is Cc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1.
What is the InChIKey of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?
The InChIKey is VQKCCZVESKKTGU-KWXIBIRDSA-N. The full InChI is InChI=1S/C30H37ClN4OS/c1-21-4-6-23(7-5-21)30(2,3)33-25-9-10-26(27(18-25)22-12-17-37-20-22)29(36)35-15-13-34(14-16-35)28-11-8-24(31)19-32-28/h4-8,11-12,17,19-20,25-27,33H,9-10,13-16,18H2,1-3H3/t25-,26+,27-/m1/s1.
What are the key properties of [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone?
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone has a molecular weight of 537.17 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone is sourced from PubChem (CID 57396581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).