tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate

C17H21ClN2O2S — CID 107239497

IUPACtert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccc(Cl)s2)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-17(2,3)22-16(21)20-13-6-4-12(5-7-13)10-19-11-14-8-9-15(18)23-14/h4-9,19H,10-11H2,1-3H3,(H,20,21)
InChIKeyDPHYHBKDSDANAC-UHFFFAOYSA-N
MW352.89 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate

tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate (PubChem CID 107239497) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
PubChem CID107239497
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Nametert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccc(Cl)s2)cc1
InChIInChI=1S/C17H21ClN2O2S/c1-17(2,3)22-16(21)20-13-6-4-12(5-7-13)10-19-11-14-8-9-15(18)23-14/h4-9,19H,10-11H2,1-3H3,(H,20,21)
InChIKeyDPHYHBKDSDANAC-UHFFFAOYSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]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

tert-butyl N-[5-[(5-chlorothiophen-2-yl)methylamino]-2-pyridinyl]carbamate
CID 103823865
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
CID 114076676
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239519
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate
CID 107094658
2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
CID 103254652
tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
CID 139943635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate (CID 107239497) is tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNCc2ccc(Cl)s2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate?
The InChIKey is DPHYHBKDSDANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-17(2,3)22-16(21)20-13-6-4-12(5-7-13)10-19-11-14-8-9-15(18)23-14/h4-9,19H,10-11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate has a molecular weight of 352.89 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 107239497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).