2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride

C30H36ClN7O3S — CID 66592960

IUPAC2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.Cl
InChIInChI=1S/C30H35N7O3S.ClH/c1-6-36(7-2)15-14-31-27(38)20-10-13-23-24(16-20)41-29-33-22(18-37(23)29)19-8-11-21(12-9-19)32-28(39)34-26-17-25(40-35-26)30(3,4)5;/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,31,38)(H2,32,34,35,39);1H
InChIKeyACZOWSYBQNZXPA-UHFFFAOYSA-N
MW610.18 g/mol
LogP6.64
Rot. Bonds9

About 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride

2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride (PubChem CID 66592960) has the molecular formula C30H36ClN7O3S and a molecular weight of 610.18 g/mol. Its IUPAC name is 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
PubChem CID66592960
Molecular FormulaC30H36ClN7O3S
Molecular Weight610.18 g/mol
Exact Mass609.23
IUPAC Name2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.Cl
InChIInChI=1S/C30H35N7O3S.ClH/c1-6-36(7-2)15-14-31-27(38)20-10-13-23-24(16-20)41-29-33-22(18-37(23)29)19-8-11-21(12-9-19)32-28(39)34-26-17-25(40-35-26)30(3,4)5;/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,31,38)(H2,32,34,35,39);1H
InChIKeyACZOWSYBQNZXPA-UHFFFAOYSA-N
XLogP6.64
TPSA116.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride (CID 66592960) is 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride is CCN(CC)CCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.Cl.
What is the InChIKey of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is ACZOWSYBQNZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3S.ClH/c1-6-36(7-2)15-14-31-27(38)20-10-13-23-24(16-20)41-29-33-22(18-37(23)29)19-8-11-21(12-9-19)32-28(39)34-26-17-25(40-35-26)30(3,4)5;/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,31,38)(H2,32,34,35,39);1H.
What are the key properties of 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 610.18 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 66592960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).