N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide

C30H28ClN5O4S2 — CID 21358232

About N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide (PubChem CID 21358232) has the molecular formula C30H28ClN5O4S2 and a molecular weight of 622.17 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
• PubChem CID: 21358232
• Molecular Formula: C30H28ClN5O4S2
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.13
• IUPAC Name: N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc(CCCl)cc5)c4)cs3)s2)cc(OC)c1OC
• InChI: InChI=1S/C30H28ClN5O4S2/c1-38-23-14-21(15-24(39-2)25(23)40-3)34-30-36-27(32)26(42-30)29-35-22(16-41-29)19-5-4-6-20(13-19)33-28(37)18-9-7-17(8-10-18)11-12-31/h4-10,13-16H,11-12,32H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: JVNZFQKRIMUSHR-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 120.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide?

The IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide (CID 21358232) is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide.

What is the SMILES notation for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide?

The canonical SMILES for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)c5ccc(CCCl)cc5)c4)cs3)s2)cc(OC)c1OC.

What is the InChIKey of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide?

The InChIKey is JVNZFQKRIMUSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4S2/c1-38-23-14-21(15-24(39-2)25(23)40-3)34-30-36-27(32)26(42-30)29-35-22(16-41-29)19-5-4-6-20(13-19)33-28(37)18-9-7-17(8-10-18)11-12-31/h4-10,13-16H,11-12,32H2,1-3H3,(H,33,37)(H,34,36).

What are the key properties of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide?

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide has a molecular weight of 622.17 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide is sourced from PubChem (CID 21358232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).