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

C18H19ClN6O3S — CID 58925646

IUPACN-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESCNC(=O)COc1ccc(CNc2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1
InChIInChI=1S/C18H19ClN6O3S/c1-20-13(26)8-28-11-5-4-10(12(19)6-11)7-21-15-14-16(25-24-15)22-18(29-14)23-17(27)9-2-3-9/h4-6,9H,2-3,7-8H2,1H3,(H,20,26)(H3,21,22,23,24,25,27)
InChIKeyATKFILXINQZOKS-UHFFFAOYSA-N
MW434.91 g/mol
LogP2.76
Rot. Bonds8

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

N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (PubChem CID 58925646) has the molecular formula C18H19ClN6O3S and a molecular weight of 434.91 g/mol. Its IUPAC name is N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
PubChem CID58925646
Molecular FormulaC18H19ClN6O3S
Molecular Weight434.91 g/mol
Exact Mass434.09
IUPAC NameN-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESCNC(=O)COc1ccc(CNc2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1
InChIInChI=1S/C18H19ClN6O3S/c1-20-13(26)8-28-11-5-4-10(12(19)6-11)7-21-15-14-16(25-24-15)22-18(29-14)23-17(27)9-2-3-9/h4-6,9H,2-3,7-8H2,1H3,(H,20,26)(H3,21,22,23,24,25,27)
InChIKeyATKFILXINQZOKS-UHFFFAOYSA-N
XLogP2.76
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (CID 58925646) is N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is CNC(=O)COc1ccc(CNc2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1.
What is the InChIKey of N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The InChIKey is ATKFILXINQZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3S/c1-20-13(26)8-28-11-5-4-10(12(19)6-11)7-21-15-14-16(25-24-15)22-18(29-14)23-17(27)9-2-3-9/h4-6,9H,2-3,7-8H2,1H3,(H,20,26)(H3,21,22,23,24,25,27).
What are the key properties of N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide has a molecular weight of 434.91 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-chloro-4-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58925646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).