[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C16H16N6OS — CID 95148870

IUPAC[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@H]1c1nccs1
InChIInChI=1S/C16H16N6OS/c23-16(22-8-1-2-14(22)15-17-7-9-24-15)13-5-3-12(4-6-13)10-21-11-18-19-20-21/h3-7,9,11,14H,1-2,8,10H2/t14-/m0/s1
InChIKeyZJAYQQWXQIMJSY-AWEZNQCLSA-N
MW340.41 g/mol
LogP2.16
Rot. Bonds4

About [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 95148870) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID95148870
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@H]1c1nccs1
InChIInChI=1S/C16H16N6OS/c23-16(22-8-1-2-14(22)15-17-7-9-24-15)13-5-3-12(4-6-13)10-21-11-18-19-20-21/h3-7,9,11,14H,1-2,8,10H2/t14-/m0/s1
InChIKeyZJAYQQWXQIMJSY-AWEZNQCLSA-N
XLogP2.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 95199255
[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 96575341
[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 131897141
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 131904764
2-[4-(tetrazol-1-yl)phenoxy]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 91772032
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 42394571
[4-(3-amino-4-pyridinyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125437111
4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 122131298
(2-propyl-1,3-thiazol-4-yl)-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 72940869
2-(5-aminotetrazol-1-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 99972667
2-(4-methylphenyl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95761217
5-chloro-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 29181945

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 95148870) is [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cn2cnnn2)cc1)N1CCC[C@H]1c1nccs1.
What is the InChIKey of [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZJAYQQWXQIMJSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N6OS/c23-16(22-8-1-2-14(22)15-17-7-9-24-15)13-5-3-12(4-6-13)10-21-11-18-19-20-21/h3-7,9,11,14H,1-2,8,10H2/t14-/m0/s1.
What are the key properties of [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 340.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95148870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).