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

C16H22N6OS — CID 90568014

IUPAC[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESCN(C)CC1CSCCCN1C(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H22N6OS/c1-20(2)10-15-11-24-8-4-7-21(15)16(23)13-5-3-6-14(9-13)22-12-17-18-19-22/h3,5-6,9,12,15H,4,7-8,10-11H2,1-2H3
InChIKeyDOZVOXAKYAFGET-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.17
Rot. Bonds4

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

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 90568014) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID90568014
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESCN(C)CC1CSCCCN1C(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H22N6OS/c1-20(2)10-15-11-24-8-4-7-21(15)16(23)13-5-3-6-14(9-13)22-12-17-18-19-22/h3,5-6,9,12,15H,4,7-8,10-11H2,1-2H3
InChIKeyDOZVOXAKYAFGET-UHFFFAOYSA-N
XLogP1.17
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
(2-methyl-1,3-thiazolidin-3-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 122331774
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025
(2,3-dimethylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120572200
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119435840
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 90629300

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 90568014) is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone is CN(C)CC1CSCCCN1C(=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is DOZVOXAKYAFGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-20(2)10-15-11-24-8-4-7-21(15)16(23)13-5-3-6-14(9-13)22-12-17-18-19-22/h3,5-6,9,12,15H,4,7-8,10-11H2,1-2H3.
What are the key properties of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 346.46 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 90568014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).