N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide

C33H42N4OS2 — CID 138481732

IUPACN-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C)CCC)s4)cc3)cc2)s1
InChIInChI=1S/C33H42N4OS2/c1-5-8-9-10-33(38)37(20-7-3)24-32-35-22-30(40-32)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-21-34-31(39-29)23-36(4)19-6-2/h11-18,21-22H,5-10,19-20,23-24H2,1-4H3
InChIKeyUXBVOSRUDVUDPL-UHFFFAOYSA-N
MW574.86 g/mol
LogP8.76
Rot. Bonds15

About N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide

N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide (PubChem CID 138481732) has the molecular formula C33H42N4OS2 and a molecular weight of 574.86 g/mol. Its IUPAC name is N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide.

Molecular Properties

Compound NameN-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide
PubChem CID138481732
Molecular FormulaC33H42N4OS2
Molecular Weight574.86 g/mol
Exact Mass574.28
IUPAC NameN-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C)CCC)s4)cc3)cc2)s1
InChIInChI=1S/C33H42N4OS2/c1-5-8-9-10-33(38)37(20-7-3)24-32-35-22-30(40-32)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-21-34-31(39-29)23-36(4)19-6-2/h11-18,21-22H,5-10,19-20,23-24H2,1-4H3
InChIKeyUXBVOSRUDVUDPL-UHFFFAOYSA-N
XLogP8.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide?
The IUPAC name of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide (CID 138481732) is N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide.
What is the SMILES notation for N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide?
The canonical SMILES for N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide is CCCCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C)CCC)s4)cc3)cc2)s1.
What is the InChIKey of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide?
The InChIKey is UXBVOSRUDVUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4OS2/c1-5-8-9-10-33(38)37(20-7-3)24-32-35-22-30(40-32)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-21-34-31(39-29)23-36(4)19-6-2/h11-18,21-22H,5-10,19-20,23-24H2,1-4H3.
What are the key properties of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide?
N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide has a molecular weight of 574.86 g/mol, XLogP of 8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide is sourced from PubChem (CID 138481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).