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

C31H36N4O2S2 — CID 57400008

IUPAC[4-(1,3-benzothiazol-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(c4nc5ccccc5s4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C31H36N4O2S2/c1-21(22-7-10-25(37-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-38-20-23)30(36)34-14-16-35(17-15-34)31-33-28-5-3-4-6-29(28)39-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3/t21-,24-,26+,27-/m1/s1
InChIKeyIRJUWAPOHYVOBU-UFLJZRJVSA-N
MW560.79 g/mol
LogP6.32
Rot. Bonds7

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

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (PubChem CID 57400008) has the molecular formula C31H36N4O2S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
PubChem CID57400008
Molecular FormulaC31H36N4O2S2
Molecular Weight560.79 g/mol
Exact Mass560.23
IUPAC Name[4-(1,3-benzothiazol-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(c4nc5ccccc5s4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C31H36N4O2S2/c1-21(22-7-10-25(37-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-38-20-23)30(36)34-14-16-35(17-15-34)31-33-28-5-3-4-6-29(28)39-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3/t21-,24-,26+,27-/m1/s1
InChIKeyIRJUWAPOHYVOBU-UFLJZRJVSA-N
XLogP6.32
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzothiazol-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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Related Compounds

[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 56951322
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57393089
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57396582
[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 57396584
N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 11670084
5-[[4-[2-[1,3-Benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411499
5-[[4-[2-[1,3-Benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411578
3-Benzothiazol-2-yl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3156101
1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 3224277
2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4837470
N-{3-[4-(4-Methoxyphenyl)piperazin-1-YL]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011623
N-{2-[1-(4-methoxy-benzyl)-piperidin-4-ylamino]-benzothiazol-6-yl}-thiophene-2-carboxamidine
CID 44430638

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone (CID 57400008) is [4-(1,3-benzothiazol-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-(1,3-benzothiazol-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-(1,3-benzothiazol-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(c4nc5ccccc5s4)CC3)[C@@H](c3ccsc3)C2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
The InChIKey is IRJUWAPOHYVOBU-UFLJZRJVSA-N. The full InChI is InChI=1S/C31H36N4O2S2/c1-21(22-7-10-25(37-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-38-20-23)30(36)34-14-16-35(17-15-34)31-33-28-5-3-4-6-29(28)39-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3/t21-,24-,26+,27-/m1/s1.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone?
[4-(1,3-benzothiazol-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 560.79 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-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 57400008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).