[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride

C16H24ClN3O2S — CID 119297822

IUPAC[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
SMILESCl.NC1(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)CCCC1
InChIInChI=1S/C16H23N3O2S.ClH/c17-16(5-1-2-6-16)15(21)19-8-3-7-18(9-10-19)14(20)13-4-11-22-12-13;/h4,11-12H,1-3,5-10,17H2;1H
InChIKeyMWFOEPYIJAGSBH-UHFFFAOYSA-N
MW357.91 g/mol
LogP2.12
Rot. Bonds2

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

[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride (PubChem CID 119297822) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
PubChem CID119297822
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
SMILESCl.NC1(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)CCCC1
InChIInChI=1S/C16H23N3O2S.ClH/c17-16(5-1-2-6-16)15(21)19-8-3-7-18(9-10-19)14(20)13-4-11-22-12-13;/h4,11-12H,1-3,5-10,17H2;1H
InChIKeyMWFOEPYIJAGSBH-UHFFFAOYSA-N
XLogP2.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The IUPAC name of [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride (CID 119297822) is [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride is Cl.NC1(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)CCCC1.
What is the InChIKey of [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The InChIKey is MWFOEPYIJAGSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.ClH/c17-16(5-1-2-6-16)15(21)19-8-3-7-18(9-10-19)14(20)13-4-11-22-12-13;/h4,11-12H,1-3,5-10,17H2;1H.
What are the key properties of [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride?
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride has a molecular weight of 357.91 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119297822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).