N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide

C20H22ClN5O3S — CID 59001190

IUPACN-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
SMILESCC(C)(C)n1nc(C(=O)N2CC[C@H](O)C2)c2sc(NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C20H22ClN5O3S/c1-20(2,3)26-16-15(14(24-26)18(29)25-8-7-13(27)10-25)30-19(22-16)23-17(28)11-5-4-6-12(21)9-11/h4-6,9,13,27H,7-8,10H2,1-3H3,(H,22,23,28)/t13-/m0/s1
InChIKeyDKNPVFCBVSNSEE-ZDUSSCGKSA-N
MW447.95 g/mol
LogP3.36
Rot. Bonds3

About N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide

N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide (PubChem CID 59001190) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
PubChem CID59001190
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
SMILESCC(C)(C)n1nc(C(=O)N2CC[C@H](O)C2)c2sc(NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C20H22ClN5O3S/c1-20(2,3)26-16-15(14(24-26)18(29)25-8-7-13(27)10-25)30-19(22-16)23-17(28)11-5-4-6-12(21)9-11/h4-6,9,13,27H,7-8,10H2,1-3H3,(H,22,23,28)/t13-/m0/s1
InChIKeyDKNPVFCBVSNSEE-ZDUSSCGKSA-N
XLogP3.36
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide?
The IUPAC name of N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide (CID 59001190) is N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide?
The canonical SMILES for N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide is CC(C)(C)n1nc(C(=O)N2CC[C@H](O)C2)c2sc(NC(=O)c3cccc(Cl)c3)nc21.
What is the InChIKey of N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide?
The InChIKey is DKNPVFCBVSNSEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-20(2,3)26-16-15(14(24-26)18(29)25-8-7-13(27)10-25)30-19(22-16)23-17(28)11-5-4-6-12(21)9-11/h4-6,9,13,27H,7-8,10H2,1-3H3,(H,22,23,28)/t13-/m0/s1.
What are the key properties of N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide?
N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide has a molecular weight of 447.95 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide is sourced from PubChem (CID 59001190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).