2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H17F3N4O2S2 — CID 128577001

IUPAC2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1(S(=O)(=O)N2CCCN(c3nnc(C(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C12H17F3N4O2S2/c1-11(3-4-11)23(20,21)19-6-2-5-18(7-8-19)10-17-16-9(22-10)12(13,14)15/h2-8H2,1H3
InChIKeyAWCQTCJVFKSWMV-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.95
Rot. Bonds3

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

2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 128577001) has the molecular formula C12H17F3N4O2S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID128577001
Molecular FormulaC12H17F3N4O2S2
Molecular Weight370.42 g/mol
Exact Mass370.07
IUPAC Name2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1(S(=O)(=O)N2CCCN(c3nnc(C(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C12H17F3N4O2S2/c1-11(3-4-11)23(20,21)19-6-2-5-18(7-8-19)10-17-16-9(22-10)12(13,14)15/h2-8H2,1H3
InChIKeyAWCQTCJVFKSWMV-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 128577001) is 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CC1(S(=O)(=O)N2CCCN(c3nnc(C(F)(F)F)s3)CC2)CC1.
What is the InChIKey of 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is AWCQTCJVFKSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S2/c1-11(3-4-11)23(20,21)19-6-2-5-18(7-8-19)10-17-16-9(22-10)12(13,14)15/h2-8H2,1H3.
What are the key properties of 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 370.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 128577001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).