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

C20H18ClF3N4OS — CID 138586551

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H18ClF3N4OS/c1-11(29)26-17(6-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-7-15(20(22,23)24)9-16(21)8-14/h2-5,7-9,17H,6,10,25H2,1H3,(H,26,29)
InChIKeyXASCJIDEKMEPQG-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.76
Rot. Bonds6

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

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (PubChem CID 138586551) has the molecular formula C20H18ClF3N4OS and a molecular weight of 454.91 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
PubChem CID138586551
Molecular FormulaC20H18ClF3N4OS
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H18ClF3N4OS/c1-11(29)26-17(6-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-7-15(20(22,23)24)9-16(21)8-14/h2-5,7-9,17H,6,10,25H2,1H3,(H,26,29)
InChIKeyXASCJIDEKMEPQG-UHFFFAOYSA-N
XLogP4.76
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.76
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-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (CID 138586551) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The InChIKey is XASCJIDEKMEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS/c1-11(29)26-17(6-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-7-15(20(22,23)24)9-16(21)8-14/h2-5,7-9,17H,6,10,25H2,1H3,(H,26,29).
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide has a molecular weight of 454.91 g/mol, XLogP of 4.76, 6 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-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 138586551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).