N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane

C28H35F3N4OS — CID 142574788

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane
SMILESCC.CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(C3CCCCC3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C26H29F3N4OS.C2H6/c1-16(34)31-23(11-17-7-9-18(15-30)10-8-17)25-33-32-24(35-25)21-12-20(19-5-3-2-4-6-19)13-22(14-21)26(27,28)29;1-2/h7-10,12-14,19,23H,2-6,11,15,30H2,1H3,(H,31,34);1-2H3
InChIKeyVSMOYZGVNRNZQR-UHFFFAOYSA-N
MW532.68 g/mol
LogP7.18
Rot. Bonds7

About N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane (PubChem CID 142574788) has the molecular formula C28H35F3N4OS and a molecular weight of 532.68 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane
PubChem CID142574788
Molecular FormulaC28H35F3N4OS
Molecular Weight532.68 g/mol
Exact Mass532.25
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane
SMILESCC.CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(C3CCCCC3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C26H29F3N4OS.C2H6/c1-16(34)31-23(11-17-7-9-18(15-30)10-8-17)25-33-32-24(35-25)21-12-20(19-5-3-2-4-6-19)13-22(14-21)26(27,28)29;1-2/h7-10,12-14,19,23H,2-6,11,15,30H2,1H3,(H,31,34);1-2H3
InChIKeyVSMOYZGVNRNZQR-UHFFFAOYSA-N
XLogP7.18
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane (CID 142574788) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane is CC.CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(C3CCCCC3)cc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane?
The InChIKey is VSMOYZGVNRNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4OS.C2H6/c1-16(34)31-23(11-17-7-9-18(15-30)10-8-17)25-33-32-24(35-25)21-12-20(19-5-3-2-4-6-19)13-22(14-21)26(27,28)29;1-2/h7-10,12-14,19,23H,2-6,11,15,30H2,1H3,(H,31,34);1-2H3.
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane has a molecular weight of 532.68 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane is sourced from PubChem (CID 142574788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).