3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide

C29H36F2N8O3S2 — CID 170566974

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide
SMILESCOc1ccc(CN(C2(C)CC2)S(=O)(=O)c2cn3c(-c4nnc(C(F)F)s4)ncc3c(N3CCN(CC(C)C)CC3)n2)cc1
InChIInChI=1S/C29H36F2N8O3S2/c1-19(2)16-36-11-13-37(14-12-36)25-22-15-32-26(28-35-34-27(43-28)24(30)31)38(22)18-23(33-25)44(40,41)39(29(3)9-10-29)17-20-5-7-21(42-4)8-6-20/h5-8,15,18-19,24H,9-14,16-17H2,1-4H3
InChIKeyNDLUZCZQYGJVKL-UHFFFAOYSA-N
MW646.79 g/mol
LogP4.72
Rot. Bonds11

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide (PubChem CID 170566974) has the molecular formula C29H36F2N8O3S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide
PubChem CID170566974
Molecular FormulaC29H36F2N8O3S2
Molecular Weight646.79 g/mol
Exact Mass646.23
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide
SMILESCOc1ccc(CN(C2(C)CC2)S(=O)(=O)c2cn3c(-c4nnc(C(F)F)s4)ncc3c(N3CCN(CC(C)C)CC3)n2)cc1
InChIInChI=1S/C29H36F2N8O3S2/c1-19(2)16-36-11-13-37(14-12-36)25-22-15-32-26(28-35-34-27(43-28)24(30)31)38(22)18-23(33-25)44(40,41)39(29(3)9-10-29)17-20-5-7-21(42-4)8-6-20/h5-8,15,18-19,24H,9-14,16-17H2,1-4H3
InChIKeyNDLUZCZQYGJVKL-UHFFFAOYSA-N
XLogP4.72
TPSA109.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide (CID 170566974) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide is COc1ccc(CN(C2(C)CC2)S(=O)(=O)c2cn3c(-c4nnc(C(F)F)s4)ncc3c(N3CCN(CC(C)C)CC3)n2)cc1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide?
The InChIKey is NDLUZCZQYGJVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O3S2/c1-19(2)16-36-11-13-37(14-12-36)25-22-15-32-26(28-35-34-27(43-28)24(30)31)38(22)18-23(33-25)44(40,41)39(29(3)9-10-29)17-20-5-7-21(42-4)8-6-20/h5-8,15,18-19,24H,9-14,16-17H2,1-4H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide has a molecular weight of 646.79 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-8-[4-(2-methylpropyl)piperazin-1-yl]imidazo[1,5-a]pyrazine-6-sulfonamide is sourced from PubChem (CID 170566974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).