benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate

C26H31N5O2S — CID 168966210

IUPACbenzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H31N5O2S/c1-2-3-9-21-29-22-23(24-20(12-15-34-24)28-25(22)27)31(21)16-18-10-13-30(14-11-18)26(32)33-17-19-7-5-4-6-8-19/h4-8,12,15,18H,2-3,9-11,13-14,16-17H2,1H3,(H2,27,28)
InChIKeyONEZSWGOPVLRMP-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.62
Rot. Bonds7

About benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate

benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate (PubChem CID 168966210) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
PubChem CID168966210
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Namebenzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H31N5O2S/c1-2-3-9-21-29-22-23(24-20(12-15-34-24)28-25(22)27)31(21)16-18-10-13-30(14-11-18)26(32)33-17-19-7-5-4-6-8-19/h4-8,12,15,18H,2-3,9-11,13-14,16-17H2,1H3,(H2,27,28)
InChIKeyONEZSWGOPVLRMP-UHFFFAOYSA-N
XLogP5.62
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate 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

4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524735
2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175591193
4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 167121508
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
benzyl 5-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-4,4-dimethylpentanoate
CID 170078489
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
benzyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate;ethane
CID 154666644
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylmethoxyacetamide
CID 20608837
benzyl pyrrolidine-1-carboxylate;5-bromo-3,6-diethylpyrazin-2-amine
CID 142247225

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate (CID 168966210) is benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate is CCCCc1nc2c(N)nc3ccsc3c2n1CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate?
The InChIKey is ONEZSWGOPVLRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-2-3-9-21-29-22-23(24-20(12-15-34-24)28-25(22)27)31(21)16-18-10-13-30(14-11-18)26(32)33-17-19-7-5-4-6-8-19/h4-8,12,15,18H,2-3,9-11,13-14,16-17H2,1H3,(H2,27,28).
What are the key properties of benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate?
benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168966210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).