benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate

C20H23FN2O2S — CID 126483784

IUPACbenzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2CCCSCCC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C20H23FN2O2S/c21-18-14-17(22-20(24)25-15-16-6-2-1-3-7-16)8-9-19(18)23-10-4-12-26-13-5-11-23/h1-3,6-9,14H,4-5,10-13,15H2,(H,22,24)
InChIKeyWJZCIHNJXNPKQF-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.91
Rot. Bonds4

About benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate

benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate (PubChem CID 126483784) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
PubChem CID126483784
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Namebenzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2CCCSCCC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C20H23FN2O2S/c21-18-14-17(22-20(24)25-15-16-6-2-1-3-7-16)8-9-19(18)23-10-4-12-26-13-5-11-23/h1-3,6-9,14H,4-5,10-13,15H2,(H,22,24)
InChIKeyWJZCIHNJXNPKQF-UHFFFAOYSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate 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

benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
CID 159351447
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
CID 140988545
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748954
benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 54214549
(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine
CID 126495760
2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
CID 47002515

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate (CID 126483784) is benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate is O=C(Nc1ccc(N2CCCSCCC2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate?
The InChIKey is WJZCIHNJXNPKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-18-14-17(22-20(24)25-15-16-6-2-1-3-7-16)8-9-19(18)23-10-4-12-26-13-5-11-23/h1-3,6-9,14H,4-5,10-13,15H2,(H,22,24).
What are the key properties of benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate?
benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate is sourced from PubChem (CID 126483784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).