6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C30H35N5O2S — CID 57391303

IUPAC6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C30H35N5O2S/c1-21(23-4-7-26(37-2)8-5-23)33-25-6-9-27(28(17-25)24-11-16-38-20-24)30(36)35-14-12-34(13-15-35)29-10-3-22(18-31)19-32-29/h3-5,7-8,10-11,16,19-21,25,27-28,33H,6,9,12-15,17H2,1-2H3/t21-,25-,27+,28-/m1/s1
InChIKeyCBIXQSLRCZFAHJ-WPFDQAMCSA-N
MW529.71 g/mol
LogP4.98
Rot. Bonds7

About 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 57391303) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID57391303
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIInChI=1S/C30H35N5O2S/c1-21(23-4-7-26(37-2)8-5-23)33-25-6-9-27(28(17-25)24-11-16-38-20-24)30(36)35-14-12-34(13-15-35)29-10-3-22(18-31)19-32-29/h3-5,7-8,10-11,16,19-21,25,27-28,33H,6,9,12-15,17H2,1-2H3/t21-,25-,27+,28-/m1/s1
InChIKeyCBIXQSLRCZFAHJ-WPFDQAMCSA-N
XLogP4.98
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 57391303) is 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)[C@@H](c3ccsc3)C2)cc1.
What is the InChIKey of 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CBIXQSLRCZFAHJ-WPFDQAMCSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-21(23-4-7-26(37-2)8-5-23)33-25-6-9-27(28(17-25)24-11-16-38-20-24)30(36)35-14-12-34(13-15-35)29-10-3-22(18-31)19-32-29/h3-5,7-8,10-11,16,19-21,25,27-28,33H,6,9,12-15,17H2,1-2H3/t21-,25-,27+,28-/m1/s1.
What are the key properties of 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 529.71 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 57391303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).