N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C25H26N4O3S — CID 167163411

IUPACN-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CCC(O)CC4)ccc23)cc1
InChIInChI=1S/C25H26N4O3S/c1-26-23(31)17-6-4-16(5-7-17)20-14-29-21-11-8-18(12-22(21)33-25(29)28-20)24(32)27-13-15-2-9-19(30)10-3-15/h4-8,11-12,14-15,19,30H,2-3,9-10,13H2,1H3,(H,26,31)(H,27,32)
InChIKeyCJLRHSWPKNFWTC-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.86
Rot. Bonds5

About N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 167163411) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID167163411
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CCC(O)CC4)ccc23)cc1
InChIInChI=1S/C25H26N4O3S/c1-26-23(31)17-6-4-16(5-7-17)20-14-29-21-11-8-18(12-22(21)33-25(29)28-20)24(32)27-13-15-2-9-19(30)10-3-15/h4-8,11-12,14-15,19,30H,2-3,9-10,13H2,1H3,(H,26,31)(H,27,32)
InChIKeyCJLRHSWPKNFWTC-UHFFFAOYSA-N
XLogP3.86
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 167163411) is N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CCC(O)CC4)ccc23)cc1.
What is the InChIKey of N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is CJLRHSWPKNFWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-26-23(31)17-6-4-16(5-7-17)20-14-29-21-11-8-18(12-22(21)33-25(29)28-20)24(32)27-13-15-2-9-19(30)10-3-15/h4-8,11-12,14-15,19,30H,2-3,9-10,13H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 167163411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).