(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

C26H31N3O4S — CID 140763256

IUPAC(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
SMILESCCC#Cc1cccc([C@@H](CN2CC[C@H](O)C2)C(C(=O)NC)c2ccc3c(c2)NS(=O)(=O)C3)c1
InChIInChI=1S/C26H31N3O4S/c1-3-4-6-18-7-5-8-19(13-18)23(16-29-12-11-22(30)15-29)25(26(31)27-2)20-9-10-21-17-34(32,33)28-24(21)14-20/h5,7-10,13-14,22-23,25,28,30H,3,11-12,15-17H2,1-2H3,(H,27,31)/t22-,23+,25?/m0/s1
InChIKeyGPBLWZDUGGCVHH-YGHPRADISA-N
MW481.62 g/mol
LogP2.38
Rot. Bonds6

About (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

(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 (PubChem CID 140763256) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140763256
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(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
SMILESCCC#Cc1cccc([C@@H](CN2CC[C@H](O)C2)C(C(=O)NC)c2ccc3c(c2)NS(=O)(=O)C3)c1
InChIInChI=1S/C26H31N3O4S/c1-3-4-6-18-7-5-8-19(13-18)23(16-29-12-11-22(30)15-29)25(26(31)27-2)20-9-10-21-17-34(32,33)28-24(21)14-20/h5,7-10,13-14,22-23,25,28,30H,3,11-12,15-17H2,1-2H3,(H,27,31)/t22-,23+,25?/m0/s1
InChIKeyGPBLWZDUGGCVHH-YGHPRADISA-N
XLogP2.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.38
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)-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-[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-2-(2-oxo-3H-1,3-benzothiazol-5-yl)-3-phenylbutanamide
CID 140763266
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-phenyl-2-quinolin-6-yloxybutanamide
CID 140764119
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
(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
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
acetyl-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methyl-(methylcarbamoyl)azanium;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19746466

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC#Cc1cccc([C@@H](CN2CC[C@H](O)C2)C(C(=O)NC)c2ccc3c(c2)NS(=O)(=O)C3)c1.
What is the InChIKey of (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?
The InChIKey is GPBLWZDUGGCVHH-YGHPRADISA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-3-4-6-18-7-5-8-19(13-18)23(16-29-12-11-22(30)15-29)25(26(31)27-2)20-9-10-21-17-34(32,33)28-24(21)14-20/h5,7-10,13-14,22-23,25,28,30H,3,11-12,15-17H2,1-2H3,(H,27,31)/t22-,23+,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.62 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140763256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).