(3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

C19H20N4O2S — CID 126444923

IUPAC(3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1[C@]1(O)CCN(C(=O)Nc2c(C)ccc3nsnc23)C1
InChIInChI=1S/C19H20N4O2S/c1-12-5-3-4-6-14(12)19(25)9-10-23(11-19)18(24)20-16-13(2)7-8-15-17(16)22-26-21-15/h3-8,25H,9-11H2,1-2H3,(H,20,24)/t19-/m0/s1
InChIKeyKDUBKPFWXFEGRQ-IBGZPJMESA-N
MW368.46 g/mol
LogP3.43
Rot. Bonds2

About (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

(3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 126444923) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID126444923
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1[C@]1(O)CCN(C(=O)Nc2c(C)ccc3nsnc23)C1
InChIInChI=1S/C19H20N4O2S/c1-12-5-3-4-6-14(12)19(25)9-10-23(11-19)18(24)20-16-13(2)7-8-15-17(16)22-26-21-15/h3-8,25H,9-11H2,1-2H3,(H,20,24)/t19-/m0/s1
InChIKeyKDUBKPFWXFEGRQ-IBGZPJMESA-N
XLogP3.43
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide (CID 126444923) is (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide is Cc1ccccc1[C@]1(O)CCN(C(=O)Nc2c(C)ccc3nsnc23)C1.
What is the InChIKey of (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is KDUBKPFWXFEGRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-5-3-4-6-14(12)19(25)9-10-23(11-19)18(24)20-16-13(2)7-8-15-17(16)22-26-21-15/h3-8,25H,9-11H2,1-2H3,(H,20,24)/t19-/m0/s1.
What are the key properties of (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide?
(3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 126444923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).