ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C30H38N4O2S — CID 143376574

IUPACethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3cccc(C)c3)c(C3=NC(NC4CCCCC4)=CCC=C3)s2)CC1
InChIInChI=1S/C30H38N4O2S/c1-3-36-30(35)34-18-16-22(17-19-34)29-33-27(23-11-9-10-21(2)20-23)28(37-29)25-14-7-8-15-26(32-25)31-24-12-5-4-6-13-24/h7,9-11,14-15,20,22,24,31H,3-6,8,12-13,16-19H2,1-2H3
InChIKeyCRSSARAKCOFEJT-UHFFFAOYSA-N
MW518.73 g/mol
LogP6.97
Rot. Bonds6

About ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 143376574) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID143376574
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Nameethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3cccc(C)c3)c(C3=NC(NC4CCCCC4)=CCC=C3)s2)CC1
InChIInChI=1S/C30H38N4O2S/c1-3-36-30(35)34-18-16-22(17-19-34)29-33-27(23-11-9-10-21(2)20-23)28(37-29)25-14-7-8-15-26(32-25)31-24-12-5-4-6-13-24/h7,9-11,14-15,20,22,24,31H,3-6,8,12-13,16-19H2,1-2H3
InChIKeyCRSSARAKCOFEJT-UHFFFAOYSA-N
XLogP6.97
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 143376574) is ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3cccc(C)c3)c(C3=NC(NC4CCCCC4)=CCC=C3)s2)CC1.
What is the InChIKey of ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CRSSARAKCOFEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-3-36-30(35)34-18-16-22(17-19-34)29-33-27(23-11-9-10-21(2)20-23)28(37-29)25-14-7-8-15-26(32-25)31-24-12-5-4-6-13-24/h7,9-11,14-15,20,22,24,31H,3-6,8,12-13,16-19H2,1-2H3.
What are the key properties of ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 518.73 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143376574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).