4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide

C33H31N7O5S — CID 162653099

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide
SMILESCc1cc(NC(=O)Nc2ccc(C(=O)Nc3ccc(-c4cn5c(n4)sc4cc(OCCN6CCOCC6)ccc45)cc3)cc2)no1
InChIInChI=1S/C33H31N7O5S/c1-21-18-30(38-45-21)37-32(42)35-25-8-4-23(5-9-25)31(41)34-24-6-2-22(3-7-24)27-20-40-28-11-10-26(19-29(28)46-33(40)36-27)44-17-14-39-12-15-43-16-13-39/h2-11,18-20H,12-17H2,1H3,(H,34,41)(H2,35,37,38,42)
InChIKeyLDSNKPXTBQXTIQ-UHFFFAOYSA-N
MW637.72 g/mol
LogP6.12
Rot. Bonds9

About 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide

4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide (PubChem CID 162653099) has the molecular formula C33H31N7O5S and a molecular weight of 637.72 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide
PubChem CID162653099
Molecular FormulaC33H31N7O5S
Molecular Weight637.72 g/mol
Exact Mass637.21
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide
SMILESCc1cc(NC(=O)Nc2ccc(C(=O)Nc3ccc(-c4cn5c(n4)sc4cc(OCCN6CCOCC6)ccc45)cc3)cc2)no1
InChIInChI=1S/C33H31N7O5S/c1-21-18-30(38-45-21)37-32(42)35-25-8-4-23(5-9-25)31(41)34-24-6-2-22(3-7-24)27-20-40-28-11-10-26(19-29(28)46-33(40)36-27)44-17-14-39-12-15-43-16-13-39/h2-11,18-20H,12-17H2,1H3,(H,34,41)(H2,35,37,38,42)
InChIKeyLDSNKPXTBQXTIQ-UHFFFAOYSA-N
XLogP6.12
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide (CID 162653099) is 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide is Cc1cc(NC(=O)Nc2ccc(C(=O)Nc3ccc(-c4cn5c(n4)sc4cc(OCCN6CCOCC6)ccc45)cc3)cc2)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide?
The InChIKey is LDSNKPXTBQXTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O5S/c1-21-18-30(38-45-21)37-32(42)35-25-8-4-23(5-9-25)31(41)34-24-6-2-22(3-7-24)27-20-40-28-11-10-26(19-29(28)46-33(40)36-27)44-17-14-39-12-15-43-16-13-39/h2-11,18-20H,12-17H2,1H3,(H,34,41)(H2,35,37,38,42).
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide?
4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide has a molecular weight of 637.72 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-N-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 162653099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).