(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide

C22H25N3O3S — CID 140763266

IUPAC(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide
SMILESCNC(=O)C(c1ccc2sc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-23-21(27)20(15-7-8-19-18(11-15)24-22(28)29-19)17(14-5-3-2-4-6-14)13-25-10-9-16(26)12-25/h2-8,11,16-17,20,26H,9-10,12-13H2,1H3,(H,23,27)(H,24,28)/t16-,17+,20?/m0/s1
InChIKeyXRXHEIMWIOUPBJ-QJNHQHDKSA-N
MW411.53 g/mol
LogP2.27
Rot. Bonds6

About (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide (PubChem CID 140763266) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide
PubChem CID140763266
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide
SMILESCNC(=O)C(c1ccc2sc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-23-21(27)20(15-7-8-19-18(11-15)24-22(28)29-19)17(14-5-3-2-4-6-14)13-25-10-9-16(26)12-25/h2-8,11,16-17,20,26H,9-10,12-13H2,1H3,(H,23,27)(H,24,28)/t16-,17+,20?/m0/s1
InChIKeyXRXHEIMWIOUPBJ-QJNHQHDKSA-N
XLogP2.27
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide
CID 140763302
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-2-yloxybutanamide
CID 140764114
(3S)-3-(3-but-1-ynylphenyl)-2-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-6-yl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylbutanamide
CID 140763256
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide
CID 140763259
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
(3S)-3-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide
CID 140763375
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-6-yloxybutanamide
CID 140764119
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide
CID 140763345
acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19746466
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
CID 70341809
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide?
The IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide (CID 140763266) is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide.
What is the SMILES notation for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide?
The canonical SMILES for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide is CNC(=O)C(c1ccc2sc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide?
The InChIKey is XRXHEIMWIOUPBJ-QJNHQHDKSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-23-21(27)20(15-7-8-19-18(11-15)24-22(28)29-19)17(14-5-3-2-4-6-14)13-25-10-9-16(26)12-25/h2-8,11,16-17,20,26H,9-10,12-13H2,1H3,(H,23,27)(H,24,28)/t16-,17+,20?/m0/s1.
What are the key properties of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide?
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide has a molecular weight of 411.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide is sourced from PubChem (CID 140763266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).