(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C27H28N4O4S2 — CID 45229412

IUPAC(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCOc1cc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1O
InChIInChI=1S/C27H28N4O4S2/c1-16-29-20-12-18(7-8-24(20)36-16)30-27(33)21-13-19(37-25-6-4-5-9-28-25)15-31(21)14-17-10-22(34-2)26(32)23(11-17)35-3/h4-12,19,21,32H,13-15H2,1-3H3,(H,30,33)/t19-,21+/m1/s1
InChIKeySDFQWQNMSJYXCV-CTNGQTDRSA-N
MW536.68 g/mol
LogP5.10
Rot. Bonds8

About (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 45229412) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID45229412
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC Name(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCOc1cc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1O
InChIInChI=1S/C27H28N4O4S2/c1-16-29-20-12-18(7-8-24(20)36-16)30-27(33)21-13-19(37-25-6-4-5-9-28-25)15-31(21)14-17-10-22(34-2)26(32)23(11-17)35-3/h4-12,19,21,32H,13-15H2,1-3H3,(H,30,33)/t19-,21+/m1/s1
InChIKeySDFQWQNMSJYXCV-CTNGQTDRSA-N
XLogP5.10
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42363543
(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42423497
(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 45180055
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42164869
(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126464778
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CID 136548736
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
N-(3-amino-4-methoxyphenyl)-1-benzylpyrrolidine-2-carboxamide;dihydrochloride
CID 119420472
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)azetidine-3-carboxamide
CID 121018217
5-bromo-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112525640
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
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CID 45170481

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 45229412) is (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is COc1cc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1O.
What is the InChIKey of (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is SDFQWQNMSJYXCV-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-16-29-20-12-18(7-8-24(20)36-16)30-27(33)21-13-19(37-25-6-4-5-9-28-25)15-31(21)14-17-10-22(34-2)26(32)23(11-17)35-3/h4-12,19,21,32H,13-15H2,1-3H3,(H,30,33)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45229412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).