N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide

C22H28F3N5O3S — CID 163565614

IUPACN-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncc(C2(O)CCC(N3CC(NC(O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIInChI=1S/C22H28F3N5O3S/c23-22(24,25)14-3-1-2-13(8-14)19(32)27-10-18(31)29-15-11-30(12-15)16-4-6-21(33,7-5-16)17-9-28-20(26)34-17/h1-3,8-9,15-16,18,29,31,33H,4-7,10-12H2,(H2,26,28)(H,27,32)
InChIKeyFUXYOCHJSONIJA-UHFFFAOYSA-N
MW499.56 g/mol
LogP1.90
Rot. Bonds7

About N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide (PubChem CID 163565614) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide
PubChem CID163565614
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC NameN-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncc(C2(O)CCC(N3CC(NC(O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIInChI=1S/C22H28F3N5O3S/c23-22(24,25)14-3-1-2-13(8-14)19(32)27-10-18(31)29-15-11-30(12-15)16-4-6-21(33,7-5-16)17-9-28-20(26)34-17/h1-3,8-9,15-16,18,29,31,33H,4-7,10-12H2,(H2,26,28)(H,27,32)
InChIKeyFUXYOCHJSONIJA-UHFFFAOYSA-N
XLogP1.90
TPSA123.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
CID 118349345
N-[2-[[(3R)-1-[4-hydroxy-4-(2-pyridin-3-yl-1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787848
N-[2-[[1-[4-hydroxy-4-(2-pyridin-3-yl-1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 58751592
N-[2-[[1-[4-hydroxy-4-(1,3-oxazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241121
N-[2-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556052
N-[2-[[(3R)-1-[4-hydroxy-4-[6-(1,3-thiazol-2-yl)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787679
N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241718
N-[2-[[1-[4-hydroxy-4-(2-methoxypyrimidin-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556137
N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241827
N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57391768
3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide
CID 66787773
N-[2-[[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945255

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide (CID 163565614) is N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide is Nc1ncc(C2(O)CCC(N3CC(NC(O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1.
What is the InChIKey of N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FUXYOCHJSONIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c23-22(24,25)14-3-1-2-13(8-14)19(32)27-10-18(31)29-15-11-30(12-15)16-4-6-21(33,7-5-16)17-9-28-20(26)34-17/h1-3,8-9,15-16,18,29,31,33H,4-7,10-12H2,(H2,26,28)(H,27,32).
What are the key properties of N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 499.56 g/mol, XLogP of 1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(2-amino-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-hydroxyethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 163565614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).