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

C20H22ClN5O2S — CID 59001227

IUPAC1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCC2CC2)c2sc(NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C20H22ClN5O2S/c1-20(2,3)26-16-15(14(25-26)18(28)22-10-11-7-8-11)29-19(23-16)24-17(27)12-5-4-6-13(21)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyMTPOYICQDULCQL-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.29
Rot. Bonds5

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

1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 59001227) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID59001227
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCC2CC2)c2sc(NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C20H22ClN5O2S/c1-20(2,3)26-16-15(14(25-26)18(28)22-10-11-7-8-11)29-19(23-16)24-17(27)12-5-4-6-13(21)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyMTPOYICQDULCQL-UHFFFAOYSA-N
XLogP4.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 59001227) is 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CC(C)(C)n1nc(C(=O)NCC2CC2)c2sc(NC(=O)c3cccc(Cl)c3)nc21.
What is the InChIKey of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is MTPOYICQDULCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-20(2,3)26-16-15(14(25-26)18(28)22-10-11-7-8-11)29-19(23-16)24-17(27)12-5-4-6-13(21)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,28)(H,23,24,27).
What are the key properties of 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-(cyclopropylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 59001227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).