N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide

C24H26F3N5O2S — CID 54771978

IUPACN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide
SMILESO=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1
InChIInChI=1S/C24H26F3N5O2S/c25-24(26,27)16-2-1-15-5-8-29-22(19(15)9-16)30-11-21(33)31-17-12-32(13-17)18-3-6-23(34,7-4-18)20-10-28-14-35-20/h1-2,5,8-10,14,17-18,34H,3-4,6-7,11-13H2,(H,29,30)(H,31,33)
InChIKeyNFRZZRGASVENJS-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.75
Rot. Bonds6

About N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide

N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide (PubChem CID 54771978) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide
PubChem CID54771978
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC NameN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide
SMILESO=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1
InChIInChI=1S/C24H26F3N5O2S/c25-24(26,27)16-2-1-15-5-8-29-22(19(15)9-16)30-11-21(33)31-17-12-32(13-17)18-3-6-23(34,7-4-18)20-10-28-14-35-20/h1-2,5,8-10,14,17-18,34H,3-4,6-7,11-13H2,(H,29,30)(H,31,33)
InChIKeyNFRZZRGASVENJS-UHFFFAOYSA-N
XLogP3.75
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide (CID 54771978) is N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide is O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1.
What is the InChIKey of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide?
The InChIKey is NFRZZRGASVENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c25-24(26,27)16-2-1-15-5-8-29-22(19(15)9-16)30-11-21(33)31-17-12-32(13-17)18-3-6-23(34,7-4-18)20-10-28-14-35-20/h1-2,5,8-10,14,17-18,34H,3-4,6-7,11-13H2,(H,29,30)(H,31,33).
What are the key properties of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide?
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide has a molecular weight of 505.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide is sourced from PubChem (CID 54771978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).