N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide

C24H26N4O2S — CID 97361929

IUPACN-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C24H26N4O2S/c1-3-28(4-2)14-8-13-25-23(29)18-11-12-21-19(15-18)22(27-30-21)20-16-31-24(26-20)17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3,(H,25,29)
InChIKeyKIROWLOKLDVXJI-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.08
Rot. Bonds9

About N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide

N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361929) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361929
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C24H26N4O2S/c1-3-28(4-2)14-8-13-25-23(29)18-11-12-21-19(15-18)22(27-30-21)20-16-31-24(26-20)17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3,(H,25,29)
InChIKeyKIROWLOKLDVXJI-UHFFFAOYSA-N
XLogP5.08
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide 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 N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97361929) is N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is CCN(CC)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is KIROWLOKLDVXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-3-28(4-2)14-8-13-25-23(29)18-11-12-21-19(15-18)22(27-30-21)20-16-31-24(26-20)17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).