1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C18H20ClN5O3S — CID 59001551

IUPAC1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCCO)c2sc(NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C18H20ClN5O3S/c1-18(2,3)24-14-13(12(23-24)16(27)20-7-8-25)28-17(21-14)22-15(26)10-5-4-6-11(19)9-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,27)(H,21,22,26)
InChIKeyWAAFITPXIGLLDO-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.88
Rot. Bonds5

About 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 59001551) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID59001551
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCCO)c2sc(NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C18H20ClN5O3S/c1-18(2,3)24-14-13(12(23-24)16(27)20-7-8-25)28-17(21-14)22-15(26)10-5-4-6-11(19)9-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,27)(H,21,22,26)
InChIKeyWAAFITPXIGLLDO-UHFFFAOYSA-N
XLogP2.88
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 59001551) is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CC(C)(C)n1nc(C(=O)NCCO)c2sc(NC(=O)c3cccc(Cl)c3)nc21.
What is the InChIKey of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is WAAFITPXIGLLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-18(2,3)24-14-13(12(23-24)16(27)20-7-8-25)28-17(21-14)22-15(26)10-5-4-6-11(19)9-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,27)(H,21,22,26).
What are the key properties of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(2-hydroxyethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 59001551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).