N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

C22H28N4O3S — CID 70880483

IUPACN-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(O)(c4nccs4)CC3)C2)c1
InChIInChI=1S/C22H28N4O3S/c1-15-3-2-4-16(11-15)20(28)24-12-19(27)25-17-13-26(14-17)18-5-7-22(29,8-6-18)21-23-9-10-30-21/h2-4,9-11,17-18,29H,5-8,12-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyCDHLRVSVMGEFAL-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.81
Rot. Bonds6

About N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 70880483) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
PubChem CID70880483
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(O)(c4nccs4)CC3)C2)c1
InChIInChI=1S/C22H28N4O3S/c1-15-3-2-4-16(11-15)20(28)24-12-19(27)25-17-13-26(14-17)18-5-7-22(29,8-6-18)21-23-9-10-30-21/h2-4,9-11,17-18,29H,5-8,12-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyCDHLRVSVMGEFAL-UHFFFAOYSA-N
XLogP1.81
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70880486
N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59361563
N-[2-[[1-[4-hydroxy-4-[3-(methanesulfonamido)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70842047
N-[2-[[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541797
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-[[(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-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241827
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-[[1-[4-(5-ethyl-1,3-thiazol-2-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556052
N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide
CID 157080261
N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541907
3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
CID 59541764

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (CID 70880483) is N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(O)(c4nccs4)CC3)C2)c1.
What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is CDHLRVSVMGEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-3-2-4-16(11-15)20(28)24-12-19(27)25-17-13-26(14-17)18-5-7-22(29,8-6-18)21-23-9-10-30-21/h2-4,9-11,17-18,29H,5-8,12-14H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 428.56 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 70880483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).