5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

C18H17FN4O3S3 — CID 24957997

IUPAC5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccsc1-c1nnc(NC(=O)c2cc(S(=O)(=O)NCC3CC3)ccc2F)s1
InChIInChI=1S/C18H17FN4O3S3/c1-10-6-7-27-15(10)17-22-23-18(28-17)21-16(24)13-8-12(4-5-14(13)19)29(25,26)20-9-11-2-3-11/h4-8,11,20H,2-3,9H2,1H3,(H,21,23,24)
InChIKeyKOIMKEFADQWHNS-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.65
Rot. Bonds7

About 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24957997) has the molecular formula C18H17FN4O3S3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24957997
Molecular FormulaC18H17FN4O3S3
Molecular Weight452.56 g/mol
Exact Mass452.04
IUPAC Name5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccsc1-c1nnc(NC(=O)c2cc(S(=O)(=O)NCC3CC3)ccc2F)s1
InChIInChI=1S/C18H17FN4O3S3/c1-10-6-7-27-15(10)17-22-23-18(28-17)21-16(24)13-8-12(4-5-14(13)19)29(25,26)20-9-11-2-3-11/h4-8,11,20H,2-3,9H2,1H3,(H,21,23,24)
InChIKeyKOIMKEFADQWHNS-UHFFFAOYSA-N
XLogP3.65
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 24957997) is 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccsc1-c1nnc(NC(=O)c2cc(S(=O)(=O)NCC3CC3)ccc2F)s1.
What is the InChIKey of 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KOIMKEFADQWHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S3/c1-10-6-7-27-15(10)17-22-23-18(28-17)21-16(24)13-8-12(4-5-14(13)19)29(25,26)20-9-11-2-3-11/h4-8,11,20H,2-3,9H2,1H3,(H,21,23,24).
What are the key properties of 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylsulfamoyl)-2-fluoro-N-[5-(3-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24957997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).