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

C20H21N3O4S2 — CID 118952780

IUPAC(3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)s1
InChIInChI=1S/C20H21N3O4S2/c1-12-20(28-13(2)21-12)29(26,27)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-/m0/s1
InChIKeyJGDWNVIUSNXYSO-AWEZNQCLSA-N
MW431.54 g/mol
LogP3.62
Rot. Bonds5

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

(3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952780) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952780
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)s1
InChIInChI=1S/C20H21N3O4S2/c1-12-20(28-13(2)21-12)29(26,27)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-/m0/s1
InChIKeyJGDWNVIUSNXYSO-AWEZNQCLSA-N
XLogP3.62
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952733
(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952743
(3R)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952801
ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate
CID 118963914
(3R)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118963946

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (CID 118952780) is (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is Cc1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)s1.
What is the InChIKey of (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is JGDWNVIUSNXYSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-12-20(28-13(2)21-12)29(26,27)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-/m0/s1.
What are the key properties of (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).