N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide

C22H18ClN3O2S2 — CID 41112957

IUPACN-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H18ClN3O2S2/c23-19-13-6-1-3-9-16(13)29-20(19)21(28)24-12-18(27)26-11-5-8-15(26)22-25-14-7-2-4-10-17(14)30-22/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,24,28)/t15-/m0/s1
InChIKeyGDEAQEOTSIYBGT-HNNXBMFYSA-N
MW455.99 g/mol
LogP5.26
Rot. Bonds4

About N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 41112957) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID41112957
Molecular FormulaC22H18ClN3O2S2
Molecular Weight455.99 g/mol
Exact Mass455.05
IUPAC NameN-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H18ClN3O2S2/c23-19-13-6-1-3-9-16(13)29-20(19)21(28)24-12-18(27)26-11-5-8-15(26)22-25-14-7-2-4-10-17(14)30-22/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,24,28)/t15-/m0/s1
InChIKeyGDEAQEOTSIYBGT-HNNXBMFYSA-N
XLogP5.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116624
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea
CID 55678230
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 41111587
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 41105399
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 41112957) is N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is GDEAQEOTSIYBGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c23-19-13-6-1-3-9-16(13)29-20(19)21(28)24-12-18(27)26-11-5-8-15(26)22-25-14-7-2-4-10-17(14)30-22/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41112957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).