5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C17H19FN4OS — CID 118304831

IUPAC5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cc(C3CC3NCC3CC3)ccc2F)s1
InChIInChI=1S/C17H19FN4OS/c1-9-21-22-17(24-9)20-16(23)13-6-11(4-5-14(13)18)12-7-15(12)19-8-10-2-3-10/h4-6,10,12,15,19H,2-3,7-8H2,1H3,(H,20,22,23)
InChIKeyNPCYWYSLRBXWEE-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.09
Rot. Bonds6

About 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 118304831) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID118304831
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2cc(C3CC3NCC3CC3)ccc2F)s1
InChIInChI=1S/C17H19FN4OS/c1-9-21-22-17(24-9)20-16(23)13-6-11(4-5-14(13)18)12-7-15(12)19-8-10-2-3-10/h4-6,10,12,15,19H,2-3,7-8H2,1H3,(H,20,22,23)
InChIKeyNPCYWYSLRBXWEE-UHFFFAOYSA-N
XLogP3.09
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 118304831) is 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2cc(C3CC3NCC3CC3)ccc2F)s1.
What is the InChIKey of 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is NPCYWYSLRBXWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-9-21-22-17(24-9)20-16(23)13-6-11(4-5-14(13)18)12-7-15(12)19-8-10-2-3-10/h4-6,10,12,15,19H,2-3,7-8H2,1H3,(H,20,22,23).
What are the key properties of 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 346.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethylamino)cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 118304831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).