tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate

C17H27N3O2S — CID 103724191

IUPACtert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NCc1cc(C#N)cs1
InChIInChI=1S/C17H27N3O2S/c1-12(2)6-14(9-20-16(21)22-17(3,4)5)19-10-15-7-13(8-18)11-23-15/h7,11-12,14,19H,6,9-10H2,1-5H3,(H,20,21)
InChIKeyRSFODWLLWBUSNK-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate

tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate (PubChem CID 103724191) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
PubChem CID103724191
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Nametert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NCc1cc(C#N)cs1
InChIInChI=1S/C17H27N3O2S/c1-12(2)6-14(9-20-16(21)22-17(3,4)5)19-10-15-7-13(8-18)11-23-15/h7,11-12,14,19H,6,9-10H2,1-5H3,(H,20,21)
InChIKeyRSFODWLLWBUSNK-UHFFFAOYSA-N
XLogP3.65
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268
tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
CID 113234444
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79610904
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103724173
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
tert-butyl N-[2-(1-cyclopropylethylamino)-4-methylpentyl]carbamate
CID 103729667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate (CID 103724191) is tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)NCc1cc(C#N)cs1.
What is the InChIKey of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate?
The InChIKey is RSFODWLLWBUSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-12(2)6-14(9-20-16(21)22-17(3,4)5)19-10-15-7-13(8-18)11-23-15/h7,11-12,14,19H,6,9-10H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate?
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate has a molecular weight of 337.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate is sourced from PubChem (CID 103724191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).