(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one

C23H28N2O5S2 — CID 158392917

IUPAC(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
SMILESCOc1cnc(CC(=O)[C@H](C[C@H]2CCN(C(C)=O)C2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIInChI=1S/C23H28N2O5S2/c1-15(26)25-10-9-16(14-25)11-20(21(27)12-22-24-13-23(30-2)31-22)17-3-5-18(6-4-17)32(28,29)19-7-8-19/h3-6,13,16,19-20H,7-12,14H2,1-2H3/t16-,20-/m1/s1
InChIKeyGXEONBNMZHSHCU-OXQOHEQNSA-N
MW476.62 g/mol
LogP3.24
Rot. Bonds9

About (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one

(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one (PubChem CID 158392917) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
PubChem CID158392917
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
SMILESCOc1cnc(CC(=O)[C@H](C[C@H]2CCN(C(C)=O)C2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIInChI=1S/C23H28N2O5S2/c1-15(26)25-10-9-16(14-25)11-20(21(27)12-22-24-13-23(30-2)31-22)17-3-5-18(6-4-17)32(28,29)19-7-8-19/h3-6,13,16,19-20H,7-12,14H2,1-2H3/t16-,20-/m1/s1
InChIKeyGXEONBNMZHSHCU-OXQOHEQNSA-N
XLogP3.24
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 157259295
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556674
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556681
3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
CID 118268348
2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 58286727
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
CID 161031056
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
CID 25013433

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one (CID 158392917) is (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one is COc1cnc(CC(=O)[C@H](C[C@H]2CCN(C(C)=O)C2)c2ccc(S(=O)(=O)C3CC3)cc2)s1.
What is the InChIKey of (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is GXEONBNMZHSHCU-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-15(26)25-10-9-16(14-25)11-20(21(27)12-22-24-13-23(30-2)31-22)17-3-5-18(6-4-17)32(28,29)19-7-8-19/h3-6,13,16,19-20H,7-12,14H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one?
(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 476.62 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 158392917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).