5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide

C16H19F2N7O2S2 — CID 167962724

IUPAC5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide
SMILESCc1cn2nc(N3CCCS(=O)(=NC(=O)c4cc(C(F)F)n(C)n4)CC3)sc2n1
InChIInChI=1S/C16H19F2N7O2S2/c1-10-9-25-15(19-10)28-16(21-25)24-4-3-6-29(27,7-5-24)22-14(26)11-8-12(13(17)18)23(2)20-11/h8-9,13H,3-7H2,1-2H3
InChIKeyXTAHCWYPRBOKCX-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.29
Rot. Bonds3

About 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide

5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide (PubChem CID 167962724) has the molecular formula C16H19F2N7O2S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide
PubChem CID167962724
Molecular FormulaC16H19F2N7O2S2
Molecular Weight443.51 g/mol
Exact Mass443.10
IUPAC Name5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide
SMILESCc1cn2nc(N3CCCS(=O)(=NC(=O)c4cc(C(F)F)n(C)n4)CC3)sc2n1
InChIInChI=1S/C16H19F2N7O2S2/c1-10-9-25-15(19-10)28-16(21-25)24-4-3-6-29(27,7-5-24)22-14(26)11-8-12(13(17)18)23(2)20-11/h8-9,13H,3-7H2,1-2H3
InChIKeyXTAHCWYPRBOKCX-UHFFFAOYSA-N
XLogP2.29
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide?
The IUPAC name of 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide (CID 167962724) is 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide is Cc1cn2nc(N3CCCS(=O)(=NC(=O)c4cc(C(F)F)n(C)n4)CC3)sc2n1.
What is the InChIKey of 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide?
The InChIKey is XTAHCWYPRBOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N7O2S2/c1-10-9-25-15(19-10)28-16(21-25)24-4-3-6-29(27,7-5-24)22-14(26)11-8-12(13(17)18)23(2)20-11/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide?
5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyl-N-[4-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxo-1,4-thiazepan-1-ylidene]pyrazole-3-carboxamide is sourced from PubChem (CID 167962724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).