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

C18H23N3OS — CID 70733613

IUPAC3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccnc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C18H23N3OS/c22-18(7-6-16-4-1-8-19-14-16)21-10-3-9-20(11-12-21)15-17-5-2-13-23-17/h1-2,4-5,8,13-14H,3,6-7,9-12,15H2
InChIKeyFAHXTJXWEMWVDC-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.81
Rot. Bonds5

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

3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 70733613) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID70733613
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccnc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C18H23N3OS/c22-18(7-6-16-4-1-8-19-14-16)21-10-3-9-20(11-12-21)15-17-5-2-13-23-17/h1-2,4-5,8,13-14H,3,6-7,9-12,15H2
InChIKeyFAHXTJXWEMWVDC-UHFFFAOYSA-N
XLogP2.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806565
3-(3-methoxyphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709205
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 30086719
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70731899
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 139599528
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
3-pyridin-3-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 158724204

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 70733613) is 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1cccnc1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FAHXTJXWEMWVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c22-18(7-6-16-4-1-8-19-14-16)21-10-3-9-20(11-12-21)15-17-5-2-13-23-17/h1-2,4-5,8,13-14H,3,6-7,9-12,15H2.
What are the key properties of 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 329.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 70733613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).