N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

C20H18ClN7O3S — CID 58925713

IUPACN-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESCNC(=O)COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1
InChIInChI=1S/C20H18ClN7O3S/c1-22-15(29)8-31-11-4-5-12(13(21)6-11)14-7-23-9-28(14)18-16-17(26-27-18)24-20(32-16)25-19(30)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,22,29)(H2,24,25,26,27,30)
InChIKeyKAYOHIIAMSSMPH-UHFFFAOYSA-N
MW471.93 g/mol
LogP3.00
Rot. Bonds7

About N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (PubChem CID 58925713) has the molecular formula C20H18ClN7O3S and a molecular weight of 471.93 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
PubChem CID58925713
Molecular FormulaC20H18ClN7O3S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC NameN-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESCNC(=O)COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1
InChIInChI=1S/C20H18ClN7O3S/c1-22-15(29)8-31-11-4-5-12(13(21)6-11)14-7-23-9-28(14)18-16-17(26-27-18)24-20(32-16)25-19(30)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,22,29)(H2,24,25,26,27,30)
InChIKeyKAYOHIIAMSSMPH-UHFFFAOYSA-N
XLogP3.00
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (CID 58925713) is N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is CNC(=O)COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1.
What is the InChIKey of N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The InChIKey is KAYOHIIAMSSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O3S/c1-22-15(29)8-31-11-4-5-12(13(21)6-11)14-7-23-9-28(14)18-16-17(26-27-18)24-20(32-16)25-19(30)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,22,29)(H2,24,25,26,27,30).
What are the key properties of N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide has a molecular weight of 471.93 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58925713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).