(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

C20H21N3O3S2 — CID 118963946

IUPAC(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(S(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)s1
InChIInChI=1S/C20H21N3O3S2/c1-12-20(27-13(2)21-12)28(26)22-17-7-8-18(16-6-4-3-5-15(16)17)23-10-9-14(11-23)19(24)25/h3-8,14,22H,9-11H2,1-2H3,(H,24,25)/t14-,28?/m1/s1
InChIKeyICRHVIQFIOIDHT-JZNOQINNSA-N
MW415.54 g/mol
LogP3.96
Rot. Bonds5

About (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118963946) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID118963946
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(S(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)s1
InChIInChI=1S/C20H21N3O3S2/c1-12-20(27-13(2)21-12)28(26)22-17-7-8-18(16-6-4-3-5-15(16)17)23-10-9-14(11-23)19(24)25/h3-8,14,22H,9-11H2,1-2H3,(H,24,25)/t14-,28?/m1/s1
InChIKeyICRHVIQFIOIDHT-JZNOQINNSA-N
XLogP3.96
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (CID 118963946) is (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is Cc1nc(C)c(S(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)s1.
What is the InChIKey of (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ICRHVIQFIOIDHT-JZNOQINNSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12-20(27-13(2)21-12)28(26)22-17-7-8-18(16-6-4-3-5-15(16)17)23-10-9-14(11-23)19(24)25/h3-8,14,22H,9-11H2,1-2H3,(H,24,25)/t14-,28?/m1/s1.
What are the key properties of (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118963946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).