3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one

C19H31N3O2S — CID 55956609

IUPAC3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H31N3O2S/c1-16-15-25-19(24)22(16)11-8-18(23)21-10-5-9-20(12-13-21)14-17-6-3-2-4-7-17/h15,17H,2-14H2,1H3
InChIKeyCKWQOUGTMKFQCX-UHFFFAOYSA-N
MW365.54 g/mol
LogP2.72
Rot. Bonds5

About 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one

3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 55956609) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
PubChem CID55956609
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H31N3O2S/c1-16-15-25-19(24)22(16)11-8-18(23)21-10-5-9-20(12-13-21)14-17-6-3-2-4-7-17/h15,17H,2-14H2,1H3
InChIKeyCKWQOUGTMKFQCX-UHFFFAOYSA-N
XLogP2.72
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one with MolForge

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Related Compounds

2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
N-(2,6-dimethylphenyl)-2-[4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 31785049
5-bromo-2-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55955198
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
3-[3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 55490587
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55956860
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 63031459
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215225
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55955082

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one (CID 55956609) is 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCC(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is CKWQOUGTMKFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-16-15-25-19(24)22(16)11-8-18(23)21-10-5-9-20(12-13-21)14-17-6-3-2-4-7-17/h15,17H,2-14H2,1H3.
What are the key properties of 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one?
3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 365.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 55956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).