N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide

C23H25ClN4O3S2 — CID 980180

About N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide

N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide (PubChem CID 980180) has the molecular formula C23H25ClN4O3S2 and a molecular weight of 505.07 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide
• PubChem CID: 980180
• Molecular Formula: C23H25ClN4O3S2
• Molecular Weight: 505.07 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
• InChI: InChI=1S/C23H25ClN4O3S2/c1-2-3-21(29)25-16-4-6-18-20(13-16)33-23(27-18)32-14-22(30)26-15-5-7-19(17(24)12-15)28-8-10-31-11-9-28/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,25,29)(H,26,30)
• InChIKey: CIKMUMKYGXKUBC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide?

The IUPAC name of N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide (CID 980180) is N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide.

What is the SMILES notation for N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide?

The canonical SMILES for N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide is CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1.

What is the InChIKey of N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide?

The InChIKey is CIKMUMKYGXKUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S2/c1-2-3-21(29)25-16-4-6-18-20(13-16)33-23(27-18)32-14-22(30)26-15-5-7-19(17(24)12-15)28-8-10-31-11-9-28/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,25,29)(H,26,30).

What are the key properties of N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide?

N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 505.07 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]butanamide is sourced from PubChem (CID 980180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).