N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C30H45N7O2S — CID 46260814

About N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 46260814) has the molecular formula C30H45N7O2S and a molecular weight of 567.80 g/mol. Its IUPAC name is N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 46260814
• Molecular Formula: C30H45N7O2S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.34
• IUPAC Name: N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: CCCN(CCC)CCCNC(=O)C1CCN(c2nnc(-n3cccc3CNc3ccc(OCC)cc3)s2)CC1
• InChI: InChI=1S/C30H45N7O2S/c1-4-17-35(18-5-2)19-8-16-31-28(38)24-14-21-36(22-15-24)29-33-34-30(40-29)37-20-7-9-26(37)23-32-25-10-12-27(13-11-25)39-6-3/h7,9-13,20,24,32H,4-6,8,14-19,21-23H2,1-3H3,(H,31,38)
• InChIKey: JHFDODMROWJXGN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 46260814) is N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCCN(CCC)CCCNC(=O)C1CCN(c2nnc(-n3cccc3CNc3ccc(OCC)cc3)s2)CC1.

What is the InChIKey of N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is JHFDODMROWJXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O2S/c1-4-17-35(18-5-2)19-8-16-31-28(38)24-14-21-36(22-15-24)29-33-34-30(40-29)37-20-7-9-26(37)23-32-25-10-12-27(13-11-25)39-6-3/h7,9-13,20,24,32H,4-6,8,14-19,21-23H2,1-3H3,(H,31,38).

What are the key properties of N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 567.80 g/mol, XLogP of 5.18, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dipropylamino)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46260814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).