2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H17F3N4OS — CID 99834188

IUPAC2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(CN2CCCN(c3nnc(C(F)(F)F)s3)CC2)o1
InChIInChI=1S/C14H17F3N4OS/c1-10-3-4-11(22-10)9-20-5-2-6-21(8-7-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyMWNZBBCERGKXCW-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.17
Rot. Bonds3

About 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 99834188) has the molecular formula C14H17F3N4OS and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID99834188
Molecular FormulaC14H17F3N4OS
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Name2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(CN2CCCN(c3nnc(C(F)(F)F)s3)CC2)o1
InChIInChI=1S/C14H17F3N4OS/c1-10-3-4-11(22-10)9-20-5-2-6-21(8-7-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyMWNZBBCERGKXCW-UHFFFAOYSA-N
XLogP3.17
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 75380293
N-(furan-2-ylmethyl)-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21423209
1-ethyl-N-(furan-2-ylmethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
CID 21423216
4-(Furan-2-ylmethylamino)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68123882
1-Ethyl-4-(furan-2-ylmethylamino)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68124943
N-(2-furylmethyl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide
CID 50960254
3-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea
CID 71921681
5-(difluoromethyl)-N-[(5-ethylfuran-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 75522326
1-[(5-Chloro-2-furyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
CID 77086285
1-[(5-Ethyl-2-furyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
CID 77090258
N-[1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide
CID 91651170
N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide
CID 99790273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 99834188) is 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1ccc(CN2CCCN(c3nnc(C(F)(F)F)s3)CC2)o1.
What is the InChIKey of 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is MWNZBBCERGKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4OS/c1-10-3-4-11(22-10)9-20-5-2-6-21(8-7-20)13-19-18-12(23-13)14(15,16)17/h3-4H,2,5-9H2,1H3.
What are the key properties of 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 346.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 99834188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).