N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

C20H16F3N5OS — CID 509751

IUPACN-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(NCCc2c[nH]c3ccccc23)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N5OS/c21-20(22,23)14-7-5-12(6-8-14)17(29)26-19-28-27-18(30-19)24-10-9-13-11-25-16-4-2-1-3-15(13)16/h1-8,11,25H,9-10H2,(H,24,27)(H,26,28,29)
InChIKeySQYKYYKUNCAINR-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.95
Rot. Bonds6

About N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 509751) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID509751
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC NameN-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(NCCc2c[nH]c3ccccc23)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N5OS/c21-20(22,23)14-7-5-12(6-8-14)17(29)26-19-28-27-18(30-19)24-10-9-13-11-25-16-4-2-1-3-15(13)16/h1-8,11,25H,9-10H2,(H,24,27)(H,26,28,29)
InChIKeySQYKYYKUNCAINR-UHFFFAOYSA-N
XLogP4.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-(1H-Indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl)acetamide
CID 685263
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(2-fluorophenyl)hydrazinecarbothioamide (2)
CID 122164637
2-(4-(di(1H-indol-3-yl)methyl)benzoyl)-N-(4(trifluoromethyl)phenyl)hydrazinecarbothioamide (17)
CID 122164652
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 943136
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1H-indol-3-yl)acetamide
CID 2117341
2-(1H-indol-3-yl)-N-[5-[4-[5-[[2-(1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165468
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(1H-indol-6-yl)acetamide
CID 118560488
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(o-tolyl)hydrazinecarbothioamide (1)
CID 122164636
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(4-fluorophenyl)hydrazinecarbothioamide (6)
CID 122164641
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(3-fluorophenyl)hydrazinecarbothioamide (12)
CID 122164647
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 778154
4-tert-Butyl-N-[5-(1H-indol-3-ylmethyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1401180

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 509751) is N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1nnc(NCCc2c[nH]c3ccccc23)s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is SQYKYYKUNCAINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c21-20(22,23)14-7-5-12(6-8-14)17(29)26-19-28-27-18(30-19)24-10-9-13-11-25-16-4-2-1-3-15(13)16/h1-8,11,25H,9-10H2,(H,24,27)(H,26,28,29).
What are the key properties of N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 431.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 509751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).