(2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide

C20H21N3O5S — CID 89112112

IUPAC(2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide
SMILESCc1cc(OCc2csc(CCNC(=O)[C@H](O)[C@@H](O)C=O)n2)c2ccccc2n1
InChIInChI=1S/C20H21N3O5S/c1-12-8-17(14-4-2-3-5-15(14)22-12)28-10-13-11-29-18(23-13)6-7-21-20(27)19(26)16(25)9-24/h2-5,8-9,11,16,19,25-26H,6-7,10H2,1H3,(H,21,27)/t16-,19+/m0/s1
InChIKeyTZKKBACWRBXABP-QFBILLFUSA-N
MW415.47 g/mol
LogP1.16
Rot. Bonds9

About (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide

(2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide (PubChem CID 89112112) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide
PubChem CID89112112
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide
SMILESCc1cc(OCc2csc(CCNC(=O)[C@H](O)[C@@H](O)C=O)n2)c2ccccc2n1
InChIInChI=1S/C20H21N3O5S/c1-12-8-17(14-4-2-3-5-15(14)22-12)28-10-13-11-29-18(23-13)6-7-21-20(27)19(26)16(25)9-24/h2-5,8-9,11,16,19,25-26H,6-7,10H2,1H3,(H,21,27)/t16-,19+/m0/s1
InChIKeyTZKKBACWRBXABP-QFBILLFUSA-N
XLogP1.16
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide (CID 89112112) is (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide is Cc1cc(OCc2csc(CCNC(=O)[C@H](O)[C@@H](O)C=O)n2)c2ccccc2n1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
The InChIKey is TZKKBACWRBXABP-QFBILLFUSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12-8-17(14-4-2-3-5-15(14)22-12)28-10-13-11-29-18(23-13)6-7-21-20(27)19(26)16(25)9-24/h2-5,8-9,11,16,19,25-26H,6-7,10H2,1H3,(H,21,27)/t16-,19+/m0/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
(2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide has a molecular weight of 415.47 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide is sourced from PubChem (CID 89112112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).