3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride

C33H40ClN7O3S — CID 66592915

IUPAC3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)NCCN5CCCCC5)ccc34)cc2)no1.Cl
InChIInChI=1S/C33H39N7O3S.ClH/c1-33(2,3)28-20-29(38-43-28)37-31(42)35-24-11-9-23(10-12-24)25-21-40-26-13-7-22(19-27(26)44-32(40)36-25)8-14-30(41)34-15-18-39-16-5-4-6-17-39;/h7,9-13,19-21H,4-6,8,14-18H2,1-3H3,(H,34,41)(H2,35,37,38,42);1H
InChIKeyHYMVBDQYBOFOAS-UHFFFAOYSA-N
MW650.25 g/mol
LogP7.10
Rot. Bonds9

About 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride

3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride (PubChem CID 66592915) has the molecular formula C33H40ClN7O3S and a molecular weight of 650.25 g/mol. Its IUPAC name is 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride
PubChem CID66592915
Molecular FormulaC33H40ClN7O3S
Molecular Weight650.25 g/mol
Exact Mass649.26
IUPAC Name3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)NCCN5CCCCC5)ccc34)cc2)no1.Cl
InChIInChI=1S/C33H39N7O3S.ClH/c1-33(2,3)28-20-29(38-43-28)37-31(42)35-24-11-9-23(10-12-24)25-21-40-26-13-7-22(19-27(26)44-32(40)36-25)8-14-30(41)34-15-18-39-16-5-4-6-17-39;/h7,9-13,19-21H,4-6,8,14-18H2,1-3H3,(H,34,41)(H2,35,37,38,42);1H
InChIKeyHYMVBDQYBOFOAS-UHFFFAOYSA-N
XLogP7.10
TPSA116.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.25
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride (CID 66592915) is 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)NCCN5CCCCC5)ccc34)cc2)no1.Cl.
What is the InChIKey of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride?
The InChIKey is HYMVBDQYBOFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3S.ClH/c1-33(2,3)28-20-29(38-43-28)37-31(42)35-24-11-9-23(10-12-24)25-21-40-26-13-7-22(19-27(26)44-32(40)36-25)8-14-30(41)34-15-18-39-16-5-4-6-17-39;/h7,9-13,19-21H,4-6,8,14-18H2,1-3H3,(H,34,41)(H2,35,37,38,42);1H.
What are the key properties of 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride?
3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride has a molecular weight of 650.25 g/mol, XLogP of 7.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 66592915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).