N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

C21H22F3N5O3S — CID 171346464

IUPACN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc(Cc2nnc(NC(=O)[C@@H](CO)NC(=O)C3(C(F)(F)F)CCCCC3)s2)cc1
InChIInChI=1S/C21H22F3N5O3S/c22-21(23,24)20(8-2-1-3-9-20)18(32)26-15(12-30)17(31)27-19-29-28-16(33-19)10-13-4-6-14(11-25)7-5-13/h4-7,15,30H,1-3,8-10,12H2,(H,26,32)(H,27,29,31)/t15-/m1/s1
InChIKeyMLIKCSKJRFOTMN-OAHLLOKOSA-N
MW481.50 g/mol
LogP2.93
Rot. Bonds7

About N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 171346464) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID171346464
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc(Cc2nnc(NC(=O)[C@@H](CO)NC(=O)C3(C(F)(F)F)CCCCC3)s2)cc1
InChIInChI=1S/C21H22F3N5O3S/c22-21(23,24)20(8-2-1-3-9-20)18(32)26-15(12-30)17(31)27-19-29-28-16(33-19)10-13-4-6-14(11-25)7-5-13/h4-7,15,30H,1-3,8-10,12H2,(H,26,32)(H,27,29,31)/t15-/m1/s1
InChIKeyMLIKCSKJRFOTMN-OAHLLOKOSA-N
XLogP2.93
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (CID 171346464) is N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is N#Cc1ccc(Cc2nnc(NC(=O)[C@@H](CO)NC(=O)C3(C(F)(F)F)CCCCC3)s2)cc1.
What is the InChIKey of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is MLIKCSKJRFOTMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c22-21(23,24)20(8-2-1-3-9-20)18(32)26-15(12-30)17(31)27-19-29-28-16(33-19)10-13-4-6-14(11-25)7-5-13/h4-7,15,30H,1-3,8-10,12H2,(H,26,32)(H,27,29,31)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171346464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).