cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid

C18H19FN4O3S — CID 118304186

IUPACcyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
SMILESCc1nnc(NC(=O)c2ccc(F)c([C@@H]3C[C@H]3N(CC3CC3)C(=O)O)c2)s1
InChIInChI=1S/C18H19FN4O3S/c1-9-21-22-17(27-9)20-16(24)11-4-5-14(19)12(6-11)13-7-15(13)23(18(25)26)8-10-2-3-10/h4-6,10,13,15H,2-3,7-8H2,1H3,(H,25,26)(H,20,22,24)/t13-,15+/m0/s1
InChIKeyHKNWRWIQMMZPIV-DZGCQCFKSA-N
MW390.44 g/mol
LogP3.48
Rot. Bonds6

About cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid

cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid (PubChem CID 118304186) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Namecyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
PubChem CID118304186
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Namecyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
SMILESCc1nnc(NC(=O)c2ccc(F)c([C@@H]3C[C@H]3N(CC3CC3)C(=O)O)c2)s1
InChIInChI=1S/C18H19FN4O3S/c1-9-21-22-17(27-9)20-16(24)11-4-5-14(19)12(6-11)13-7-15(13)23(18(25)26)8-10-2-3-10/h4-6,10,13,15H,2-3,7-8H2,1H3,(H,25,26)(H,20,22,24)/t13-,15+/m0/s1
InChIKeyHKNWRWIQMMZPIV-DZGCQCFKSA-N
XLogP3.48
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropylmethyl-[(1R,2S)-2-[4-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118304287
3-[2-(cyclopropylmethylamino)cyclopropyl]-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 118304346
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27242260
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304264
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
4-hydroxy-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 113357489
5-(2-aminocyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304626
5-amino-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 115597803
cyclopropylmethyl-[2-[4-(1H-pyrazole-4-carbonylamino)phenyl]cyclopropyl]carbamic acid
CID 90214357
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
CID 118304283
tert-butyl-[(1R,2S)-2-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophen-3-yl]cyclopropyl]carbamic acid
CID 118433090

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid?
The IUPAC name of cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid (CID 118304186) is cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid.
What is the SMILES notation for cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid?
The canonical SMILES for cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid is Cc1nnc(NC(=O)c2ccc(F)c([C@@H]3C[C@H]3N(CC3CC3)C(=O)O)c2)s1.
What is the InChIKey of cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid?
The InChIKey is HKNWRWIQMMZPIV-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-9-21-22-17(27-9)20-16(24)11-4-5-14(19)12(6-11)13-7-15(13)23(18(25)26)8-10-2-3-10/h4-6,10,13,15H,2-3,7-8H2,1H3,(H,25,26)(H,20,22,24)/t13-,15+/m0/s1.
What are the key properties of cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid?
cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid has a molecular weight of 390.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[(1R,2S)-2-[2-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 118304186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).