[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone

C16H14N8OS — CID 95867712

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-n1cnnn1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H14N8OS/c25-16(10-8-17-20-14(10)24-9-18-21-22-24)23-7-3-5-12(23)15-19-11-4-1-2-6-13(11)26-15/h1-2,4,6,8-9,12H,3,5,7H2,(H,17,20)/t12-/m1/s1
InChIKeyKLYPRTMXPABSRJ-GFCCVEGCSA-N
MW366.41 g/mol
LogP1.97
Rot. Bonds3

About [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone (PubChem CID 95867712) has the molecular formula C16H14N8OS and a molecular weight of 366.41 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
PubChem CID95867712
Molecular FormulaC16H14N8OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-n1cnnn1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H14N8OS/c25-16(10-8-17-20-14(10)24-9-18-21-22-24)23-7-3-5-12(23)15-19-11-4-1-2-6-13(11)26-15/h1-2,4,6,8-9,12H,3,5,7H2,(H,17,20)/t12-/m1/s1
InChIKeyKLYPRTMXPABSRJ-GFCCVEGCSA-N
XLogP1.97
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 55415894
[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 99962130
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone (CID 95867712) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-n1cnnn1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
The InChIKey is KLYPRTMXPABSRJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14N8OS/c25-16(10-8-17-20-14(10)24-9-18-21-22-24)23-7-3-5-12(23)15-19-11-4-1-2-6-13(11)26-15/h1-2,4,6,8-9,12H,3,5,7H2,(H,17,20)/t12-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone has a molecular weight of 366.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 95867712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).