tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate

C16H29N3O2S — CID 107442018

IUPACtert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
SMILESCc1ncc(CNCC(CNC(=O)OC(C)(C)C)C(C)C)s1
InChIInChI=1S/C16H29N3O2S/c1-11(2)13(8-19-15(20)21-16(4,5)6)7-17-9-14-10-18-12(3)22-14/h10-11,13,17H,7-9H2,1-6H3,(H,19,20)
InChIKeyPNHSFSKWVVJQTA-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate (PubChem CID 107442018) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
PubChem CID107442018
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Nametert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
SMILESCc1ncc(CNCC(CNC(=O)OC(C)(C)C)C(C)C)s1
InChIInChI=1S/C16H29N3O2S/c1-11(2)13(8-19-15(20)21-16(4,5)6)7-17-9-14-10-18-12(3)22-14/h10-11,13,17H,7-9H2,1-6H3,(H,19,20)
InChIKeyPNHSFSKWVVJQTA-UHFFFAOYSA-N
XLogP3.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
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tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
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tert-butyl N-[3-methyl-2-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]butyl]carbamate
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tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
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tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
CID 107442025
3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 112555963
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
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tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-[3-methyl-2-[(pyridazin-3-ylmethylamino)methyl]butyl]carbamate
CID 107442905
tert-butyl N-[5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-pyridinyl]carbamate
CID 103823852
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107442814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate (CID 107442018) is tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate is Cc1ncc(CNCC(CNC(=O)OC(C)(C)C)C(C)C)s1.
What is the InChIKey of tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate?
The InChIKey is PNHSFSKWVVJQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-11(2)13(8-19-15(20)21-16(4,5)6)7-17-9-14-10-18-12(3)22-14/h10-11,13,17H,7-9H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate has a molecular weight of 327.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate is sourced from PubChem (CID 107442018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).