5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide

C26H34Cl2N4O2S2 — CID 122692249

IUPAC5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCc3cccc(N(CCCl)CCCl)c3)s2)o1
InChIInChI=1S/C26H34Cl2N4O2S2/c1-26(2,3)21-16-29-23(34-21)18-35-24-17-30-25(36-24)31-22(33)10-5-4-7-19-8-6-9-20(15-19)32(13-11-27)14-12-28/h6,8-9,15-17H,4-5,7,10-14,18H2,1-3H3,(H,30,31,33)
InChIKeyBBWHIUCIMSYADJ-UHFFFAOYSA-N
MW569.62 g/mol
LogP7.36
Rot. Bonds14

About 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide

5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide (PubChem CID 122692249) has the molecular formula C26H34Cl2N4O2S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide
PubChem CID122692249
Molecular FormulaC26H34Cl2N4O2S2
Molecular Weight569.62 g/mol
Exact Mass568.15
IUPAC Name5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCc3cccc(N(CCCl)CCCl)c3)s2)o1
InChIInChI=1S/C26H34Cl2N4O2S2/c1-26(2,3)21-16-29-23(34-21)18-35-24-17-30-25(36-24)31-22(33)10-5-4-7-19-8-6-9-20(15-19)32(13-11-27)14-12-28/h6,8-9,15-17H,4-5,7,10-14,18H2,1-3H3,(H,30,31,33)
InChIKeyBBWHIUCIMSYADJ-UHFFFAOYSA-N
XLogP7.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide (CID 122692249) is 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCc3cccc(N(CCCl)CCCl)c3)s2)o1.
What is the InChIKey of 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide?
The InChIKey is BBWHIUCIMSYADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O2S2/c1-26(2,3)21-16-29-23(34-21)18-35-24-17-30-25(36-24)31-22(33)10-5-4-7-19-8-6-9-20(15-19)32(13-11-27)14-12-28/h6,8-9,15-17H,4-5,7,10-14,18H2,1-3H3,(H,30,31,33).
What are the key properties of 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide?
5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide has a molecular weight of 569.62 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 122692249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).