8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide

C27H34F2N8O3S2 — CID 178144811

IUPAC8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide
SMILESCC1(C)CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)c(C4CC4)nc23)C[C@@H](C(=O)N2CCC2)N1
InChIInChI=1S/C27H34F2N8O3S2/c1-26(2)14-36(13-17(31-26)25(38)35-9-4-10-35)18-11-16(42(39,40)34-27(3)7-8-27)12-37-20(19(15-5-6-15)30-22(18)37)23-32-33-24(41-23)21(28)29/h11-12,15,17,21,31,34H,4-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyUSKXNJIQDWFAEL-KRWDZBQOSA-N
MW620.75 g/mol
LogP3.29
Rot. Bonds8

About 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide

8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide (PubChem CID 178144811) has the molecular formula C27H34F2N8O3S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide
PubChem CID178144811
Molecular FormulaC27H34F2N8O3S2
Molecular Weight620.75 g/mol
Exact Mass620.22
IUPAC Name8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide
SMILESCC1(C)CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)c(C4CC4)nc23)C[C@@H](C(=O)N2CCC2)N1
InChIInChI=1S/C27H34F2N8O3S2/c1-26(2)14-36(13-17(31-26)25(38)35-9-4-10-35)18-11-16(42(39,40)34-27(3)7-8-27)12-37-20(19(15-5-6-15)30-22(18)37)23-32-33-24(41-23)21(28)29/h11-12,15,17,21,31,34H,4-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyUSKXNJIQDWFAEL-KRWDZBQOSA-N
XLogP3.29
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide with MolForge

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Related Compounds

2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[(5R)-5-(hydroxymethyl)-3,3-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide
CID 178144796
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
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
2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-8-[(3S)-3-methyl-4-propan-2-yloxy-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-a]pyridine-6-sulfonamide
CID 178144792
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
(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N-[2-(dimethylamino)ethyl]-N,2,6-trimethylpiperazine-1-carboxamide
CID 178118153
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
2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-fluoro-N-[1-(fluoromethyl)cyclopropyl]-8-[4-(1-methoxycyclopropanecarbonyl)piperazin-1-yl]imidazo[1,2-a]pyridine-6-sulfonamide
CID 178144450
1-bromo-8-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(trideuteriomethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide
CID 170700073
(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 178118093
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
(2S,6S)-N'-cyano-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,N,2,6-tetramethylpiperazine-1-carboximidamide
CID 178118086

Frequently Asked Questions

What is the IUPAC name of 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide?
The IUPAC name of 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide (CID 178144811) is 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide.
What is the SMILES notation for 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide?
The canonical SMILES for 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide is CC1(C)CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)c(C4CC4)nc23)C[C@@H](C(=O)N2CCC2)N1.
What is the InChIKey of 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide?
The InChIKey is USKXNJIQDWFAEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H34F2N8O3S2/c1-26(2)14-36(13-17(31-26)25(38)35-9-4-10-35)18-11-16(42(39,40)34-27(3)7-8-27)12-37-20(19(15-5-6-15)30-22(18)37)23-32-33-24(41-23)21(28)29/h11-12,15,17,21,31,34H,4-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide?
8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide has a molecular weight of 620.75 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5S)-5-(azetidine-1-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)imidazo[1,2-a]pyridine-6-sulfonamide is sourced from PubChem (CID 178144811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).