(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

C18H22ClN3O2S — CID 88530816

IUPAC(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCN1CC1CCOCC1
InChIInChI=1S/C18H22ClN3O2S/c19-13-3-4-16-14(10-13)20-18(25-16)21-17(23)15-2-1-7-22(15)11-12-5-8-24-9-6-12/h3-4,10,12,15H,1-2,5-9,11H2,(H,20,21,23)/t15-/m0/s1
InChIKeyISYFGHBKYTVDDK-HNNXBMFYSA-N
MW379.91 g/mol
LogP3.78
Rot. Bonds4

About (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 88530816) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID88530816
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCN1CC1CCOCC1
InChIInChI=1S/C18H22ClN3O2S/c19-13-3-4-16-14(10-13)20-18(25-16)21-17(23)15-2-1-7-22(15)11-12-5-8-24-9-6-12/h3-4,10,12,15H,1-2,5-9,11H2,(H,20,21,23)/t15-/m0/s1
InChIKeyISYFGHBKYTVDDK-HNNXBMFYSA-N
XLogP3.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140583076
tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67773605
N-(5-chloro-1,3-benzothiazol-2-yl)-1-propylsulfonylpiperidine-3-carboxamide
CID 86998115
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 155957578
5-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 43371237
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(oxan-4-ylmethyl)azetidine-2-carboxamide
CID 77437633
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
N-(3,5-dichlorophenyl)-1-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 119930519
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 86945118
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-chloro-1,3-benzothiazol-2-yl)-3-morpholin-4-ylpropanamide
CID 110688525

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (CID 88530816) is (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCN1CC1CCOCC1.
What is the InChIKey of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is ISYFGHBKYTVDDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c19-13-3-4-16-14(10-13)20-18(25-16)21-17(23)15-2-1-7-22(15)11-12-5-8-24-9-6-12/h3-4,10,12,15H,1-2,5-9,11H2,(H,20,21,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 379.91 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88530816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).