N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide

C21H27N7O2S — CID 58548789

IUPACN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide
SMILESCc1ccc2[nH]nc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2n1
InChIInChI=1S/C21H27N7O2S/c1-13-2-3-16-19(24-13)20(27-26-16)23-9-18(29)25-14-10-28(11-14)15-4-6-21(30,7-5-15)17-8-22-12-31-17/h2-3,8,12,14-15,30H,4-7,9-11H2,1H3,(H,25,29)(H2,23,26,27)
InChIKeyKYDVSRIMTKHHRE-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.77
Rot. Bonds6

About N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide

N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide (PubChem CID 58548789) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide
PubChem CID58548789
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC NameN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide
SMILESCc1ccc2[nH]nc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2n1
InChIInChI=1S/C21H27N7O2S/c1-13-2-3-16-19(24-13)20(27-26-16)23-9-18(29)25-14-10-28(11-14)15-4-6-21(30,7-5-15)17-8-22-12-31-17/h2-3,8,12,14-15,30H,4-7,9-11H2,1H3,(H,25,29)(H2,23,26,27)
InChIKeyKYDVSRIMTKHHRE-UHFFFAOYSA-N
XLogP1.77
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide (CID 58548789) is N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide is Cc1ccc2[nH]nc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2n1.
What is the InChIKey of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide?
The InChIKey is KYDVSRIMTKHHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-13-2-3-16-19(24-13)20(27-26-16)23-9-18(29)25-14-10-28(11-14)15-4-6-21(30,7-5-15)17-8-22-12-31-17/h2-3,8,12,14-15,30H,4-7,9-11H2,1H3,(H,25,29)(H2,23,26,27).
What are the key properties of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide?
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide has a molecular weight of 441.56 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)amino]acetamide is sourced from PubChem (CID 58548789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).