(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

C24H30F2N10O2S2 — CID 178118086

IUPAC(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
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)ncc23)C[C@H](C)N1/C(=N/C#N)N(C)C
InChIInChI=1S/C24H30F2N10O2S2/c1-14-10-34(11-15(2)36(14)23(29-13-27)33(4)5)17-8-16(40(37,38)32-24(3)6-7-24)12-35-18(17)9-28-20(35)22-31-30-21(39-22)19(25)26/h8-9,12,14-15,19,32H,6-7,10-11H2,1-5H3/b29-23+/t14-,15-/m0/s1
InChIKeyBGTIAMGDQQHOOY-XIBNUYADSA-N
MW592.70 g/mol
LogP2.92
Rot. Bonds6

About (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

(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 (PubChem CID 178118086) has the molecular formula C24H30F2N10O2S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178118086
Molecular FormulaC24H30F2N10O2S2
Molecular Weight592.70 g/mol
Exact Mass592.20
IUPAC Name(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
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)ncc23)C[C@H](C)N1/C(=N/C#N)N(C)C
InChIInChI=1S/C24H30F2N10O2S2/c1-14-10-34(11-15(2)36(14)23(29-13-27)33(4)5)17-8-16(40(37,38)32-24(3)6-7-24)12-35-18(17)9-28-20(35)22-31-30-21(39-22)19(25)26/h8-9,12,14-15,19,32H,6-7,10-11H2,1-5H3/b29-23+/t14-,15-/m0/s1
InChIKeyBGTIAMGDQQHOOY-XIBNUYADSA-N
XLogP2.92
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)ncc23)C[C@H](C)N1/C(=N/C#N)N(C)C.
What is the InChIKey of (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?
The InChIKey is BGTIAMGDQQHOOY-XIBNUYADSA-N. The full InChI is InChI=1S/C24H30F2N10O2S2/c1-14-10-34(11-15(2)36(14)23(29-13-27)33(4)5)17-8-16(40(37,38)32-24(3)6-7-24)12-35-18(17)9-28-20(35)22-31-30-21(39-22)19(25)26/h8-9,12,14-15,19,32H,6-7,10-11H2,1-5H3/b29-23+/t14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.70 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178118086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).