3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea

C21H26N4O4S — CID 52518354

IUPAC3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
SMILESO=C(Nc1ccc(N2CCCS2(=O)=O)cc1)N(Cc1cccnc1)C[C@@H]1CCCO1
InChIInChI=1S/C21H26N4O4S/c26-21(23-18-6-8-19(9-7-18)25-11-3-13-30(25,27)28)24(16-20-5-2-12-29-20)15-17-4-1-10-22-14-17/h1,4,6-10,14,20H,2-3,5,11-13,15-16H2,(H,23,26)/t20-/m0/s1
InChIKeyNKBCEBZYZKAIFC-FQEVSTJZSA-N
MW430.53 g/mol
LogP2.83
Rot. Bonds6

About 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 52518354) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID52518354
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
SMILESO=C(Nc1ccc(N2CCCS2(=O)=O)cc1)N(Cc1cccnc1)C[C@@H]1CCCO1
InChIInChI=1S/C21H26N4O4S/c26-21(23-18-6-8-19(9-7-18)25-11-3-13-30(25,27)28)24(16-20-5-2-12-29-20)15-17-4-1-10-22-14-17/h1,4,6-10,14,20H,2-3,5,11-13,15-16H2,(H,23,26)/t20-/m0/s1
InChIKeyNKBCEBZYZKAIFC-FQEVSTJZSA-N
XLogP2.83
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090
1-[[(2R)-oxolan-2-yl]methyl]-3-(6-piperidin-1-yl-3-pyridinyl)-1-(pyridin-3-ylmethyl)urea
CID 52518364
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
3-[6-(4-fluorophenoxy)-3-pyridinyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55835045
N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyridin-3-ylpropanamide
CID 30697500
3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833642
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52504290
(2R)-N-[3-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153329
(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153327
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55900521
1,1-bis[[(2R)-oxolan-2-yl]methyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 52520502

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea (CID 52518354) is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea is O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)N(Cc1cccnc1)C[C@@H]1CCCO1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is NKBCEBZYZKAIFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-21(23-18-6-8-19(9-7-18)25-11-3-13-30(25,27)28)24(16-20-5-2-12-29-20)15-17-4-1-10-22-14-17/h1,4,6-10,14,20H,2-3,5,11-13,15-16H2,(H,23,26)/t20-/m0/s1.
What are the key properties of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 430.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 52518354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).