4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide

C15H17F3N6OS — CID 30876977

IUPAC4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1cc(N2CCCN(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)ccn1
InChIInChI=1S/C15H17F3N6OS/c1-10-9-11(3-4-19-10)23-5-2-6-24(8-7-23)14(25)20-13-22-21-12(26-13)15(16,17)18/h3-4,9H,2,5-8H2,1H3,(H,20,22,25)
InChIKeyMMVNTILLWJPMMX-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.00
Rot. Bonds2

About 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide

4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 30876977) has the molecular formula C15H17F3N6OS and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID30876977
Molecular FormulaC15H17F3N6OS
Molecular Weight386.40 g/mol
Exact Mass386.11
IUPAC Name4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1cc(N2CCCN(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)ccn1
InChIInChI=1S/C15H17F3N6OS/c1-10-9-11(3-4-19-10)23-5-2-6-24(8-7-23)14(25)20-13-22-21-12(26-13)15(16,17)18/h3-4,9H,2,5-8H2,1H3,(H,20,22,25)
InChIKeyMMVNTILLWJPMMX-UHFFFAOYSA-N
XLogP3.00
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 86987803
4-pyrazin-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 136576917
4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 47000207
N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 122565554
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 131899446
[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 138809548
4-(3-chloro-4-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 162643725
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
5-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122101924
4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 20629112

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide (CID 30876977) is 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide is Cc1cc(N2CCCN(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)ccn1.
What is the InChIKey of 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is MMVNTILLWJPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6OS/c1-10-9-11(3-4-19-10)23-5-2-6-24(8-7-23)14(25)20-13-22-21-12(26-13)15(16,17)18/h3-4,9H,2,5-8H2,1H3,(H,20,22,25).
What are the key properties of 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide?
4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 30876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).