2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide

C14H26N2OS — CID 80736958

IUPAC2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide
SMILESCC1(CNC(=O)C2CCCCCC2N)CCCS1
InChIInChI=1S/C14H26N2OS/c1-14(8-5-9-18-14)10-16-13(17)11-6-3-2-4-7-12(11)15/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeyNMUBYKBBNOCSDF-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.30
Rot. Bonds3

About 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide

2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 80736958) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide
PubChem CID80736958
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide
SMILESCC1(CNC(=O)C2CCCCCC2N)CCCS1
InChIInChI=1S/C14H26N2OS/c1-14(8-5-9-18-14)10-16-13(17)11-6-3-2-4-7-12(11)15/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeyNMUBYKBBNOCSDF-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(2-methylthiolan-2-yl)methyl]oxolane-3-carboxamide
CID 80738360
N-[(2-methylthiolan-2-yl)methyl]cyclopropanecarboxamide
CID 80528490
2-amino-N-[(1-methylcyclohexyl)methyl]cyclopentane-1-carboxamide
CID 103812983
2-amino-N-[(1-ethylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 103810853
2-amino-N-[(1-propylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 103813071
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
4-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]oxolane-3-carboxamide
CID 80736421
(2S,5R)-5-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795481
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
1-[[(2-aminocyclopentanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436439
2-(4-aminopiperidin-1-yl)-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 80736654
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide (CID 80736958) is 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide is CC1(CNC(=O)C2CCCCCC2N)CCCS1.
What is the InChIKey of 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is NMUBYKBBNOCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-14(8-5-9-18-14)10-16-13(17)11-6-3-2-4-7-12(11)15/h11-12H,2-10,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide?
2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 270.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-methylthiolan-2-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 80736958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).