1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone

C28H32N4O3S — CID 166108079

IUPAC1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(C1CCCCC1)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C28H32N4O3S/c33-26(19-35-23-9-5-2-6-10-23)32-18-17-31(28(34)22-7-3-1-4-8-22)16-13-25(32)27-30-24(20-36-27)21-11-14-29-15-12-21/h2,5-6,9-12,14-15,20,22,25H,1,3-4,7-8,13,16-19H2
InChIKeyFPRPSUSUZUNFSV-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 166108079) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID166108079
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(C1CCCCC1)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C28H32N4O3S/c33-26(19-35-23-9-5-2-6-10-23)32-18-17-31(28(34)22-7-3-1-4-8-22)16-13-25(32)27-30-24(20-36-27)21-11-14-29-15-12-21/h2,5-6,9-12,14-15,20,22,25H,1,3-4,7-8,13,16-19H2
InChIKeyFPRPSUSUZUNFSV-UHFFFAOYSA-N
XLogP4.97
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 166108009
1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 166108101
1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108096
1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108073
1-[4-propanoyl-5-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 166108063
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 166473662
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 158248873
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N'-(2-phenoxyacetyl)-1,3-thiazole-4-carbohydrazide
CID 3329153
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 166108079) is 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone is O=C(C1CCCCC1)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is FPRPSUSUZUNFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c33-26(19-35-23-9-5-2-6-10-23)32-18-17-31(28(34)22-7-3-1-4-8-22)16-13-25(32)27-30-24(20-36-27)21-11-14-29-15-12-21/h2,5-6,9-12,14-15,20,22,25H,1,3-4,7-8,13,16-19H2.
What are the key properties of 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 504.66 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 166108079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).