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

C20H24N6OS — CID 35384521

IUPAC(2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C([C@H](Cc1ccccc1)n1cnnn1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C20H24N6OS/c27-20(19(26-16-21-22-23-26)14-17-6-2-1-3-7-17)25-10-5-9-24(11-12-25)15-18-8-4-13-28-18/h1-4,6-8,13,16,19H,5,9-12,14-15H2/t19-/m0/s1
InChIKeyJFLXDYFFIQQUOO-IBGZPJMESA-N
MW396.52 g/mol
LogP2.25
Rot. Bonds6

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

(2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 35384521) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID35384521
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name(2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C([C@H](Cc1ccccc1)n1cnnn1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C20H24N6OS/c27-20(19(26-16-21-22-23-26)14-17-6-2-1-3-7-17)25-10-5-9-24(11-12-25)15-18-8-4-13-28-18/h1-4,6-8,13,16,19H,5,9-12,14-15H2/t19-/m0/s1
InChIKeyJFLXDYFFIQQUOO-IBGZPJMESA-N
XLogP2.25
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
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2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
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(2R)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 95402920
(2S)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 51054904
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
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(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 124838639
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
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(2R)-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(tetrazol-1-yl)propan-1-one
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2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 35384521) is (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JFLXDYFFIQQUOO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N6OS/c27-20(19(26-16-21-22-23-26)14-17-6-2-1-3-7-17)25-10-5-9-24(11-12-25)15-18-8-4-13-28-18/h1-4,6-8,13,16,19H,5,9-12,14-15H2/t19-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
(2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 396.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 35384521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).