N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C23H31N5O2S — CID 78897609

IUPACN-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(=O)N(c1nccs1)C1CCCCC1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-18(21(29)28(23-25-12-17-31-23)20-6-3-2-4-7-20)26-13-5-14-27(16-15-26)22(30)19-8-10-24-11-9-19/h8-12,17-18,20H,2-7,13-16H2,1H3
InChIKeyIMNFQMRYDXANKX-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.44
Rot. Bonds5

About N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide

N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 78897609) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID78897609
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(=O)N(c1nccs1)C1CCCCC1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C23H31N5O2S/c1-18(21(29)28(23-25-12-17-31-23)20-6-3-2-4-7-20)26-13-5-14-27(16-15-26)22(30)19-8-10-24-11-9-19/h8-12,17-18,20H,2-7,13-16H2,1H3
InChIKeyIMNFQMRYDXANKX-UHFFFAOYSA-N
XLogP3.44
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 78834174
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 78870909
N-cyclohexyl-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 111750446
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600777
N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 78897620
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 55556532
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 78897651
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 24596831
[4-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 97333243
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55497682
[3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidin-1-yl]-phenylmethanone
CID 70313001
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 78897609) is N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide is CC(C(=O)N(c1nccs1)C1CCCCC1)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is IMNFQMRYDXANKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-18(21(29)28(23-25-12-17-31-23)20-6-3-2-4-7-20)26-13-5-14-27(16-15-26)22(30)19-8-10-24-11-9-19/h8-12,17-18,20H,2-7,13-16H2,1H3.
What are the key properties of N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 441.60 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 78897609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).