3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide

C18H17F2N5O3S2 — CID 178165164

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide
SMILESCC1(NS(=O)(=O)c2cc3c4c(c2)c(-c2nnc(C(F)F)s2)cn4CCC(=O)N3)CC1
InChIInChI=1S/C18H17F2N5O3S2/c1-18(3-4-18)24-30(27,28)9-6-10-11(16-22-23-17(29-16)15(19)20)8-25-5-2-13(26)21-12(7-9)14(10)25/h6-8,15,24H,2-5H2,1H3,(H,21,26)
InChIKeyGHMLNIZMAXVRCQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.27
Rot. Bonds5

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide (PubChem CID 178165164) has the molecular formula C18H17F2N5O3S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide
PubChem CID178165164
Molecular FormulaC18H17F2N5O3S2
Molecular Weight453.50 g/mol
Exact Mass453.07
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide
SMILESCC1(NS(=O)(=O)c2cc3c4c(c2)c(-c2nnc(C(F)F)s2)cn4CCC(=O)N3)CC1
InChIInChI=1S/C18H17F2N5O3S2/c1-18(3-4-18)24-30(27,28)9-6-10-11(16-22-23-17(29-16)15(19)20)8-25-5-2-13(26)21-12(7-9)14(10)25/h6-8,15,24H,2-5H2,1H3,(H,21,26)
InChIKeyGHMLNIZMAXVRCQ-UHFFFAOYSA-N
XLogP3.27
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
CID 168679157
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-fluoro-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide
CID 178144776
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-7-(trifluoromethyl)indazole-5-sulfonamide
CID 168679144
2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-a]pyridine-6-sulfonamide
CID 178144460
1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[4-[2-(dimethylamino)ethylsulfonimidoyl]phenyl]-N-(1-methylcyclopropyl)imidazo[1,5-a]pyridine-6-sulfonamide
CID 178118227
7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide
CID 169045162
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide
CID 175680958
2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 178165125
4-chloro-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-N-(1-methylcyclopropyl)indazole-6-sulfonamide
CID 178142987
8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(3-methyloxetan-3-yl)imidazo[1,5-a]pyridine-6-sulfonamide
CID 175970735
tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate
CID 178165155
2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide
CID 178144509

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide (CID 178165164) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide is CC1(NS(=O)(=O)c2cc3c4c(c2)c(-c2nnc(C(F)F)s2)cn4CCC(=O)N3)CC1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide?
The InChIKey is GHMLNIZMAXVRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3S2/c1-18(3-4-18)24-30(27,28)9-6-10-11(16-22-23-17(29-16)15(19)20)8-25-5-2-13(26)21-12(7-9)14(10)25/h6-8,15,24H,2-5H2,1H3,(H,21,26).
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide has a molecular weight of 453.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-sulfonamide is sourced from PubChem (CID 178165164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).