N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C16H21FN4O3S — CID 121495859

IUPACN-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCc2cc3cc(F)ccc3[nH]2)CC1
InChIInChI=1S/C16H21FN4O3S/c1-25(23,24)21-6-2-5-20(7-8-21)16(22)18-11-14-10-12-9-13(17)3-4-15(12)19-14/h3-4,9-10,19H,2,5-8,11H2,1H3,(H,18,22)
InChIKeyAKKZDQHMVOAMLY-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.48
Rot. Bonds3

About N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 121495859) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID121495859
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC NameN-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCc2cc3cc(F)ccc3[nH]2)CC1
InChIInChI=1S/C16H21FN4O3S/c1-25(23,24)21-6-2-5-20(7-8-21)16(22)18-11-14-10-12-9-13(17)3-4-15(12)19-14/h3-4,9-10,19H,2,5-8,11H2,1H3,(H,18,22)
InChIKeyAKKZDQHMVOAMLY-UHFFFAOYSA-N
XLogP1.48
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 126435815
N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 30886387
1-(5-fluoro-1H-indol-2-yl)-N-methylmethanamine;methanesulfonic acid
CID 53398780
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 139005364
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 110749479
N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]pyrrolidine-1-carboxamide
CID 171731958
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 87007514
N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]piperidine-1-carboxamide;ethane
CID 171519771

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 121495859) is N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NCc2cc3cc(F)ccc3[nH]2)CC1.
What is the InChIKey of N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is AKKZDQHMVOAMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-25(23,24)21-6-2-5-20(7-8-21)16(22)18-11-14-10-12-9-13(17)3-4-15(12)19-14/h3-4,9-10,19H,2,5-8,11H2,1H3,(H,18,22).
What are the key properties of N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 121495859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).