N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide

C15H18FN3OS — CID 91652600

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCC1CCSCCN1C(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H18FN3OS/c1-11-4-6-21-7-5-19(11)15(20)18-10-13-8-12(9-17)2-3-14(13)16/h2-3,8,11H,4-7,10H2,1H3,(H,18,20)
InChIKeyFJMUJVDCDHJOPP-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.73
Rot. Bonds2

About N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide

N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide (PubChem CID 91652600) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
PubChem CID91652600
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESCC1CCSCCN1C(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H18FN3OS/c1-11-4-6-21-7-5-19(11)15(20)18-10-13-8-12(9-17)2-3-14(13)16/h2-3,8,11H,4-7,10H2,1H3,(H,18,20)
InChIKeyFJMUJVDCDHJOPP-UHFFFAOYSA-N
XLogP2.73
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124742932
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155949818
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
CID 111722476
N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
CID 75426477
N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75502037
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide (CID 91652600) is N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide is CC1CCSCCN1C(=O)NCc1cc(C#N)ccc1F.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide?
The InChIKey is FJMUJVDCDHJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-11-4-6-21-7-5-19(11)15(20)18-10-13-8-12(9-17)2-3-14(13)16/h2-3,8,11H,4-7,10H2,1H3,(H,18,20).
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide?
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 91652600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).