1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

C20H26N2OS — CID 91837480

IUPAC1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C20H26N2OS/c23-20(16-19-9-15-24-17-19)22-12-5-11-21(13-14-22)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,15,17H,4-5,8,10-14,16H2
InChIKeyMGMSKJSXBARNQE-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 91837480) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID91837480
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C20H26N2OS/c23-20(16-19-9-15-24-17-19)22-12-5-11-21(13-14-22)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,15,17H,4-5,8,10-14,16H2
InChIKeyMGMSKJSXBARNQE-UHFFFAOYSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-thiophen-3-ylethanone
CID 136527078
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (CID 91837480) is 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is MGMSKJSXBARNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c23-20(16-19-9-15-24-17-19)22-12-5-11-21(13-14-22)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,15,17H,4-5,8,10-14,16H2.
What are the key properties of 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 342.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91837480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).