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

C24H25N3O3S — CID 140763302

IUPAC(3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide
SMILESC#Cc1cccc([C@@H](CN2CC[C@H](O)C2)C(C(=O)NC)c2ccc3sc(=O)[nH]c3c2)c1
InChIInChI=1S/C24H25N3O3S/c1-3-15-5-4-6-16(11-15)19(14-27-10-9-18(28)13-27)22(23(29)25-2)17-7-8-21-20(12-17)26-24(30)31-21/h1,4-8,11-12,18-19,22,28H,9-10,13-14H2,2H3,(H,25,29)(H,26,30)/t18-,19+,22?/m0/s1
InChIKeySNGREASRLHODGO-ZKTCVHQMSA-N
MW435.55 g/mol
LogP2.25
Rot. Bonds6

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

(3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide (PubChem CID 140763302) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide.

Molecular Properties

Compound Name(3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide
PubChem CID140763302
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide
SMILESC#Cc1cccc([C@@H](CN2CC[C@H](O)C2)C(C(=O)NC)c2ccc3sc(=O)[nH]c3c2)c1
InChIInChI=1S/C24H25N3O3S/c1-3-15-5-4-6-16(11-15)19(14-27-10-9-18(28)13-27)22(23(29)25-2)17-7-8-21-20(12-17)26-24(30)31-21/h1,4-8,11-12,18-19,22,28H,9-10,13-14H2,2H3,(H,25,29)(H,26,30)/t18-,19+,22?/m0/s1
InChIKeySNGREASRLHODGO-ZKTCVHQMSA-N
XLogP2.25
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide
CID 140763266
(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)-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
(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-2-yloxybutanamide
CID 140764114
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-6-yloxybutanamide
CID 140764119
acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19746466
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
CID 22862233
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide?
The IUPAC name of (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide (CID 140763302) is (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide.
What is the SMILES notation for (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide?
The canonical SMILES for (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide is C#Cc1cccc([C@@H](CN2CC[C@H](O)C2)C(C(=O)NC)c2ccc3sc(=O)[nH]c3c2)c1.
What is the InChIKey of (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide?
The InChIKey is SNGREASRLHODGO-ZKTCVHQMSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-15-5-4-6-16(11-15)19(14-27-10-9-18(28)13-27)22(23(29)25-2)17-7-8-21-20(12-17)26-24(30)31-21/h1,4-8,11-12,18-19,22,28H,9-10,13-14H2,2H3,(H,25,29)(H,26,30)/t18-,19+,22?/m0/s1.
What are the key properties of (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide?
(3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide has a molecular weight of 435.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-ethynylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-(2-oxo-3H-1,3-benzothiazol-5-yl)butanamide is sourced from PubChem (CID 140763302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).