3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C16H25N3OS — CID 60945653

IUPAC3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCNC1CC1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(6-7-17-14-4-5-14)19-9-2-8-18(10-11-19)13-15-3-1-12-21-15/h1,3,12,14,17H,2,4-11,13H2
InChIKeyPNWYPXJEIBIARM-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.92
Rot. Bonds6

About 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 60945653) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID60945653
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCNC1CC1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(6-7-17-14-4-5-14)19-9-2-8-18(10-11-19)13-15-3-1-12-21-15/h1,3,12,14,17H,2,4-11,13H2
InChIKeyPNWYPXJEIBIARM-UHFFFAOYSA-N
XLogP1.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 79473499
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 60945653) is 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCNC1CC1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PNWYPXJEIBIARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c20-16(6-7-17-14-4-5-14)19-9-2-8-18(10-11-19)13-15-3-1-12-21-15/h1,3,12,14,17H,2,4-11,13H2.
What are the key properties of 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 307.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 60945653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).