(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone

C19H19N5OS — CID 90629300

IUPAC(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C19H19N5OS/c25-19(16-7-4-8-17(13-16)24-14-20-21-22-24)23-10-9-18(26-12-11-23)15-5-2-1-3-6-15/h1-8,13-14,18H,9-12H2
InChIKeyDGMDXOWVSVSFDJ-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.98
Rot. Bonds3

About (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone

(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 90629300) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID90629300
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C19H19N5OS/c25-19(16-7-4-8-17(13-16)24-14-20-21-22-24)23-10-9-18(26-12-11-23)15-5-2-1-3-6-15/h1-8,13-14,18H,9-12H2
InChIKeyDGMDXOWVSVSFDJ-UHFFFAOYSA-N
XLogP2.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
(2-methyl-1,3-thiazolidin-3-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 122331774
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540322
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
(3-hydroxypiperidin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 110881986
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 37333010
(4-benzylsulfonylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 9298725

Frequently Asked Questions

What is the IUPAC name of (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone (CID 90629300) is (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2cnnn2)c1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is DGMDXOWVSVSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c25-19(16-7-4-8-17(13-16)24-14-20-21-22-24)23-10-9-18(26-12-11-23)15-5-2-1-3-6-15/h1-8,13-14,18H,9-12H2.
What are the key properties of (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone?
(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 365.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 90629300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).