2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C13H16F3N5S — CID 99834181

IUPAC2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCN(Cc3cc[nH]c3)CC2)s1
InChIInChI=1S/C13H16F3N5S/c14-13(15,16)11-18-19-12(22-11)21-5-1-4-20(6-7-21)9-10-2-3-17-8-10/h2-3,8,17H,1,4-7,9H2
InChIKeyTXVUXZVPBFMJKQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.60
Rot. Bonds3

About 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 99834181) has the molecular formula C13H16F3N5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID99834181
Molecular FormulaC13H16F3N5S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCN(Cc3cc[nH]c3)CC2)s1
InChIInChI=1S/C13H16F3N5S/c14-13(15,16)11-18-19-12(22-11)21-5-1-4-20(6-7-21)9-10-2-3-17-8-10/h2-3,8,17H,1,4-7,9H2
InChIKeyTXVUXZVPBFMJKQ-UHFFFAOYSA-N
XLogP2.60
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 99834181) is 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCN(Cc3cc[nH]c3)CC2)s1.
What is the InChIKey of 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is TXVUXZVPBFMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5S/c14-13(15,16)11-18-19-12(22-11)21-5-1-4-20(6-7-21)9-10-2-3-17-8-10/h2-3,8,17H,1,4-7,9H2.
What are the key properties of 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 331.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 99834181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).