N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide

C16H17FN6O — CID 94813057

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
SMILESCc1cc(-c2nnn(CC(=O)N[C@](C)(C#N)C3CC3)n2)ccc1F
InChIInChI=1S/C16H17FN6O/c1-10-7-11(3-6-13(10)17)15-20-22-23(21-15)8-14(24)19-16(2,9-18)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,19,24)/t16-/m1/s1
InChIKeyZBGDRVFLSVYNIC-MRXNPFEDSA-N
MW328.35 g/mol
LogP1.60
Rot. Bonds5

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide (PubChem CID 94813057) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
PubChem CID94813057
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
SMILESCc1cc(-c2nnn(CC(=O)N[C@](C)(C#N)C3CC3)n2)ccc1F
InChIInChI=1S/C16H17FN6O/c1-10-7-11(3-6-13(10)17)15-20-22-23(21-15)8-14(24)19-16(2,9-18)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,19,24)/t16-/m1/s1
InChIKeyZBGDRVFLSVYNIC-MRXNPFEDSA-N
XLogP1.60
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350192
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128230
1-cyclopropyl-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]ethanone
CID 166200587
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7350365
N-[(1R)-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
CID 94813253
methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
CID 51096573
2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51096564
ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
CID 60599335
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 86858801
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 97061567
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 51862267

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide (CID 94813057) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide is Cc1cc(-c2nnn(CC(=O)N[C@](C)(C#N)C3CC3)n2)ccc1F.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide?
The InChIKey is ZBGDRVFLSVYNIC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-10-7-11(3-6-13(10)17)15-20-22-23(21-15)8-14(24)19-16(2,9-18)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,19,24)/t16-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide has a molecular weight of 328.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 94813057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).