(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one

C18H22N6OS — CID 127255341

IUPAC(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
SMILESCC[C@H](C)[C@@H](C(=O)N1CCCC1c1nc2ccccc2s1)n1cnnn1
InChIInChI=1S/C18H22N6OS/c1-3-12(2)16(24-11-19-21-22-24)18(25)23-10-6-8-14(23)17-20-13-7-4-5-9-15(13)26-17/h4-5,7,9,11-12,14,16H,3,6,8,10H2,1-2H3/t12-,14?,16-/m0/s1
InChIKeyVIOFQCGZYLIMCO-PDULFRILSA-N
MW370.48 g/mol
LogP3.23
Rot. Bonds5

About (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one

(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one (PubChem CID 127255341) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
PubChem CID127255341
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
SMILESCC[C@H](C)[C@@H](C(=O)N1CCCC1c1nc2ccccc2s1)n1cnnn1
InChIInChI=1S/C18H22N6OS/c1-3-12(2)16(24-11-19-21-22-24)18(25)23-10-6-8-14(23)17-20-13-7-4-5-9-15(13)26-17/h4-5,7,9,11-12,14,16H,3,6,8,10H2,1-2H3/t12-,14?,16-/m0/s1
InChIKeyVIOFQCGZYLIMCO-PDULFRILSA-N
XLogP3.23
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 95319213
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one?
The IUPAC name of (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one (CID 127255341) is (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one.
What is the SMILES notation for (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one?
The canonical SMILES for (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one is CC[C@H](C)[C@@H](C(=O)N1CCCC1c1nc2ccccc2s1)n1cnnn1.
What is the InChIKey of (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one?
The InChIKey is VIOFQCGZYLIMCO-PDULFRILSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-3-12(2)16(24-11-19-21-22-24)18(25)23-10-6-8-14(23)17-20-13-7-4-5-9-15(13)26-17/h4-5,7,9,11-12,14,16H,3,6,8,10H2,1-2H3/t12-,14?,16-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one?
(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one has a molecular weight of 370.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one is sourced from PubChem (CID 127255341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).