(3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide

C17H20N4O2S — CID 97012552

IUPAC(3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CC[C@H](Oc2cccnc2)C1
InChIInChI=1S/C17H20N4O2S/c22-17(20-16-19-14-5-1-2-6-15(14)24-16)21-9-7-13(11-21)23-12-4-3-8-18-10-12/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,19,20,22)/t13-/m0/s1
InChIKeyUHMKILGYSDVRQO-ZDUSSCGKSA-N
MW344.44 g/mol
LogP3.10
Rot. Bonds3

About (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide

(3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 97012552) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID97012552
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CC[C@H](Oc2cccnc2)C1
InChIInChI=1S/C17H20N4O2S/c22-17(20-16-19-14-5-1-2-6-15(14)24-16)21-9-7-13(11-21)23-12-4-3-8-18-10-12/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,19,20,22)/t13-/m0/s1
InChIKeyUHMKILGYSDVRQO-ZDUSSCGKSA-N
XLogP3.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078503
3-(cyclopropylmethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 121197644
(3S)-N-pyridin-2-yl-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97084803
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
3-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 126946397
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078501
3-hydroxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 91641522
9-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 86778048
N-(3-propan-2-yloxy-2-pyridinyl)-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 119043695
3-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-1-carboxamide
CID 126900146
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
2-oxo-2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996540

Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide (CID 97012552) is (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide is O=C(Nc1nc2c(s1)CCCC2)N1CC[C@H](Oc2cccnc2)C1.
What is the InChIKey of (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is UHMKILGYSDVRQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(20-16-19-14-5-1-2-6-15(14)24-16)21-9-7-13(11-21)23-12-4-3-8-18-10-12/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,19,20,22)/t13-/m0/s1.
What are the key properties of (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide?
(3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyridin-3-yloxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97012552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).