3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide

C23H31N5O2S — CID 46674654

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C23H31N5O2S/c1-15(2)14-28-17(4)19(16(3)26-28)6-8-22(29)24-18-5-7-20-21(13-18)31-23(25-20)27-9-11-30-12-10-27/h5,7,13,15H,6,8-12,14H2,1-4H3,(H,24,29)
InChIKeyJNANXOOXCYENTD-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.17
Rot. Bonds7

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 46674654) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID46674654
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C23H31N5O2S/c1-15(2)14-28-17(4)19(16(3)26-28)6-8-22(29)24-18-5-7-20-21(13-18)31-23(25-20)27-9-11-30-12-10-27/h5,7,13,15H,6,8-12,14H2,1-4H3,(H,24,29)
InChIKeyJNANXOOXCYENTD-UHFFFAOYSA-N
XLogP4.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 55749074
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
N-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 9077447
1,3,5-trimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrazole-4-carboxamide
CID 99172414
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]propanamide
CID 55887219
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 25481432
3-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]benzamide
CID 51237592
3-(2,3-dimethylphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 55596101
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55487782
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1H-indazol-5-yl)propanamide
CID 134050842

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide (CID 46674654) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is JNANXOOXCYENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-15(2)14-28-17(4)19(16(3)26-28)6-8-22(29)24-18-5-7-20-21(13-18)31-23(25-20)27-9-11-30-12-10-27/h5,7,13,15H,6,8-12,14H2,1-4H3,(H,24,29).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 441.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 46674654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).