tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate

C17H29ClN2O2S — CID 107252602

IUPACtert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate
SMILESCC(C)CC(C)(CNC(=O)OC(C)(C)C)NCc1cc(Cl)cs1
InChIInChI=1S/C17H29ClN2O2S/c1-12(2)8-17(6,11-19-15(21)22-16(3,4)5)20-9-14-7-13(18)10-23-14/h7,10,12,20H,8-9,11H2,1-6H3,(H,19,21)
InChIKeyJNCVTQXQOUZYAS-UHFFFAOYSA-N
MW360.95 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate

tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate (PubChem CID 107252602) has the molecular formula C17H29ClN2O2S and a molecular weight of 360.95 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate
PubChem CID107252602
Molecular FormulaC17H29ClN2O2S
Molecular Weight360.95 g/mol
Exact Mass360.16
IUPAC Nametert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate
SMILESCC(C)CC(C)(CNC(=O)OC(C)(C)C)NCc1cc(Cl)cs1
InChIInChI=1S/C17H29ClN2O2S/c1-12(2)8-17(6,11-19-15(21)22-16(3,4)5)20-9-14-7-13(18)10-23-14/h7,10,12,20H,8-9,11H2,1-6H3,(H,19,21)
InChIKeyJNCVTQXQOUZYAS-UHFFFAOYSA-N
XLogP4.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2,4-dimethyl-2-(thiadiazol-4-ylmethylamino)pentyl]carbamate
CID 129413596
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369
tert-butyl N-[2-(2-ethylbutylamino)-2,4-dimethylpentyl]carbamate
CID 107252599
tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate
CID 97013429
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
tert-butyl N-[(2R)-2,4-dimethyl-2-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)pentyl]carbamate
CID 97013434
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(4-chlorothiophen-2-yl)propanamide
CID 119599230
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252627
tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate
CID 97079456
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191
tert-butyl N-[2-[(4-chlorophenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252617
tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentyl]carbamate
CID 107252592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate (CID 107252602) is tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate is CC(C)CC(C)(CNC(=O)OC(C)(C)C)NCc1cc(Cl)cs1.
What is the InChIKey of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate?
The InChIKey is JNCVTQXQOUZYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O2S/c1-12(2)8-17(6,11-19-15(21)22-16(3,4)5)20-9-14-7-13(18)10-23-14/h7,10,12,20H,8-9,11H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate?
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate has a molecular weight of 360.95 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate is sourced from PubChem (CID 107252602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).