(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide

C19H17N3O3S — CID 1025146

IUPAC(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCS[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H17N3O3S/c20-12-13-1-4-15(5-2-13)21-19(23)22-7-10-26-18(22)14-3-6-16-17(11-14)25-9-8-24-16/h1-6,11,18H,7-10H2,(H,21,23)/t18-/m0/s1
InChIKeyWAQUJYVKTXWRLG-SFHVURJKSA-N
MW367.43 g/mol
LogP3.61
Rot. Bonds2

About (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide

(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide (PubChem CID 1025146) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
PubChem CID1025146
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCS[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H17N3O3S/c20-12-13-1-4-15(5-2-13)21-19(23)22-7-10-26-18(22)14-3-6-16-17(11-14)25-9-8-24-16/h1-6,11,18H,7-10H2,(H,21,23)/t18-/m0/s1
InChIKeyWAQUJYVKTXWRLG-SFHVURJKSA-N
XLogP3.61
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-thiazolidine-3-carboxamide
CID 122329146
N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 4062612
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
CID 1031440
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4107138
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025508
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-naphthalen-1-yl-1,3-thiazolidine-3-carboxamide
CID 4197593
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 93115048
(2S)-N-(4-cyanophenyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025382
(2R)-2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,3-thiazolidine-3-carboxamide
CID 1025456

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide?
The IUPAC name of (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide (CID 1025146) is (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide is N#Cc1ccc(NC(=O)N2CCS[C@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide?
The InChIKey is WAQUJYVKTXWRLG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-12-13-1-4-15(5-2-13)21-19(23)22-7-10-26-18(22)14-3-6-16-17(11-14)25-9-8-24-16/h1-6,11,18H,7-10H2,(H,21,23)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide?
(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 1025146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).