[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride

C18H28ClN3O3S — CID 120624280

IUPAC[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
SMILESCOCC1(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)CCNCC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-24-14-18(4-6-19-7-5-18)17(23)21-9-2-8-20(10-11-21)16(22)15-3-12-25-13-15;/h3,12-13,19H,2,4-11,14H2,1H3;1H
InChIKeyYGCMZRSFJSQOHE-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.86
Rot. Bonds4

About [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride

[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride (PubChem CID 120624280) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
PubChem CID120624280
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
SMILESCOCC1(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)CCNCC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-24-14-18(4-6-19-7-5-18)17(23)21-9-2-8-20(10-11-21)16(22)15-3-12-25-13-15;/h3,12-13,19H,2,4-11,14H2,1H3;1H
InChIKeyYGCMZRSFJSQOHE-UHFFFAOYSA-N
XLogP1.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120620661
[4-(3-methylpiperidine-3-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119944853
[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride
CID 120648013
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640799
2-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120640227
3,9-diazaspiro[5.6]dodecan-9-yl-[1-(methoxymethyl)cyclopropyl]methanone;hydrochloride
CID 154907919
1H-indol-2-yl-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 120630039
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120639402
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 120620516
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The IUPAC name of [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride (CID 120624280) is [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride is COCC1(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)CCNCC1.Cl.
What is the InChIKey of [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The InChIKey is YGCMZRSFJSQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-24-14-18(4-6-19-7-5-18)17(23)21-9-2-8-20(10-11-21)16(22)15-3-12-25-13-15;/h3,12-13,19H,2,4-11,14H2,1H3;1H.
What are the key properties of [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride is sourced from PubChem (CID 120624280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).