6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

C39H37N7O4S — CID 118395666

IUPAC6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccc4c(c3)sc3nc(C(=O)NC(CO)c5ccccc5)cn34)cc2)cc1
InChIInChI=1S/C39H37N7O4S/c1-24-10-14-27(15-11-24)46-35(21-34(44-46)39(2,3)4)43-37(49)40-26-12-16-28(17-13-26)50-29-18-19-32-33(20-29)51-38-42-30(22-45(32)38)36(48)41-31(23-47)25-8-6-5-7-9-25/h5-22,31,47H,23H2,1-4H3,(H,41,48)(H2,40,43,49)
InChIKeyNTJQHNKNRDZZOQ-UHFFFAOYSA-N
MW699.84 g/mol
LogP8.24
Rot. Bonds9

About 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (PubChem CID 118395666) has the molecular formula C39H37N7O4S and a molecular weight of 699.84 g/mol. Its IUPAC name is 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
PubChem CID118395666
Molecular FormulaC39H37N7O4S
Molecular Weight699.84 g/mol
Exact Mass699.26
IUPAC Name6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccc4c(c3)sc3nc(C(=O)NC(CO)c5ccccc5)cn34)cc2)cc1
InChIInChI=1S/C39H37N7O4S/c1-24-10-14-27(15-11-24)46-35(21-34(44-46)39(2,3)4)43-37(49)40-26-12-16-28(17-13-26)50-29-18-19-32-33(20-29)51-38-42-30(22-45(32)38)36(48)41-31(23-47)25-8-6-5-7-9-25/h5-22,31,47H,23H2,1-4H3,(H,41,48)(H2,40,43,49)
InChIKeyNTJQHNKNRDZZOQ-UHFFFAOYSA-N
XLogP8.24
TPSA134.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide with MolForge

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Related Compounds

6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
CID 129021131
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1H-indol-3-yl)phenyl]urea
CID 141145760
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11511705
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide
CID 172809144
N-methyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11947961
methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
CID 141473128
N-[[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methoxy]propanamide
CID 87785860
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The IUPAC name of 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (CID 118395666) is 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The canonical SMILES for 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccc4c(c3)sc3nc(C(=O)NC(CO)c5ccccc5)cn34)cc2)cc1.
What is the InChIKey of 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The InChIKey is NTJQHNKNRDZZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N7O4S/c1-24-10-14-27(15-11-24)46-35(21-34(44-46)39(2,3)4)43-37(49)40-26-12-16-28(17-13-26)50-29-18-19-32-33(20-29)51-38-42-30(22-45(32)38)36(48)41-31(23-47)25-8-6-5-7-9-25/h5-22,31,47H,23H2,1-4H3,(H,41,48)(H2,40,43,49).
What are the key properties of 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide has a molecular weight of 699.84 g/mol, XLogP of 8.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-(2-hydroxy-1-phenylethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is sourced from PubChem (CID 118395666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).