6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

C25H31N7O3S — CID 122192466

IUPAC6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C25H31N7O3S/c1-25(2,3)20-13-21(30-35-20)29-23(34)27-17-9-7-16(8-10-17)18-14-32-19(15-36-24(32)28-18)22(33)26-11-6-12-31(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,26,33)(H2,27,29,30,34)
InChIKeyVBYMFAOTZHNONG-UHFFFAOYSA-N
MW509.64 g/mol
LogP4.67
Rot. Bonds8

About 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 122192466) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID122192466
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Name6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C25H31N7O3S/c1-25(2,3)20-13-21(30-35-20)29-23(34)27-17-9-7-16(8-10-17)18-14-32-19(15-36-24(32)28-18)22(33)26-11-6-12-31(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,26,33)(H2,27,29,30,34)
InChIKeyVBYMFAOTZHNONG-UHFFFAOYSA-N
XLogP4.67
TPSA116.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide (CID 122192466) is 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide is CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.
What is the InChIKey of 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is VBYMFAOTZHNONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-25(2,3)20-13-21(30-35-20)29-23(34)27-17-9-7-16(8-10-17)18-14-32-19(15-36-24(32)28-18)22(33)26-11-6-12-31(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,26,33)(H2,27,29,30,34).
What are the key properties of 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide?
6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 122192466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).