N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide

C24H23N3OS2 — CID 71818242

IUPACN-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIInChI=1S/C24H23N3OS2/c25-21-8-4-5-9-22(21)27-23(28)19-12-10-18(11-13-19)15-29-24-26-20(16-30-24)14-17-6-2-1-3-7-17/h1-13,20H,14-16,25H2,(H,27,28)/t20-/m0/s1
InChIKeyWRYXQFHJMFMAQK-FQEVSTJZSA-N
MW433.60 g/mol
LogP5.47
Rot. Bonds6

About N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 71818242) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID71818242
Molecular FormulaC24H23N3OS2
Molecular Weight433.60 g/mol
Exact Mass433.13
IUPAC NameN-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIInChI=1S/C24H23N3OS2/c25-21-8-4-5-9-22(21)27-23(28)19-12-10-18(11-13-19)15-29-24-26-20(16-30-24)14-17-6-2-1-3-7-17/h1-13,20H,14-16,25H2,(H,27,28)/t20-/m0/s1
InChIKeyWRYXQFHJMFMAQK-FQEVSTJZSA-N
XLogP5.47
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide (CID 71818242) is N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is WRYXQFHJMFMAQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3OS2/c25-21-8-4-5-9-22(21)27-23(28)19-12-10-18(11-13-19)15-29-24-26-20(16-30-24)14-17-6-2-1-3-7-17/h1-13,20H,14-16,25H2,(H,27,28)/t20-/m0/s1.
What are the key properties of N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 433.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4S)-4-benzyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 71818242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).