N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide

C14H26N2OS2 — CID 91645418

IUPACN-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)C1CSCCS1
InChIInChI=1S/C14H26N2OS2/c17-14(13-11-18-9-10-19-13)16-8-7-15-12-5-3-1-2-4-6-12/h12-13,15H,1-11H2,(H,16,17)
InChIKeyXOZMQNVZTVGLDK-UHFFFAOYSA-N
MW302.51 g/mol
LogP2.26
Rot. Bonds5

About N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide

N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide (PubChem CID 91645418) has the molecular formula C14H26N2OS2 and a molecular weight of 302.51 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide
PubChem CID91645418
Molecular FormulaC14H26N2OS2
Molecular Weight302.51 g/mol
Exact Mass302.15
IUPAC NameN-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)C1CSCCS1
InChIInChI=1S/C14H26N2OS2/c17-14(13-11-18-9-10-19-13)16-8-7-15-12-5-3-1-2-4-6-12/h12-13,15H,1-11H2,(H,16,17)
InChIKeyXOZMQNVZTVGLDK-UHFFFAOYSA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-hydroxy-1,4-dithiane-2-carboxamide
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1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea
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N-[2-(cycloheptylamino)ethyl]-2-methylcyclopentane-1-carboxamide
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methyl N-[2-(cycloheptylamino)ethyl]carbamate
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N-(2-thiomorpholin-4-ylethyl)cyclohexanamine
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N-[2-(cyclododecylamino)ethyl]-2-methylpropanamide
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CID 115306511

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide (CID 91645418) is N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide is O=C(NCCNC1CCCCCC1)C1CSCCS1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide?
The InChIKey is XOZMQNVZTVGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS2/c17-14(13-11-18-9-10-19-13)16-8-7-15-12-5-3-1-2-4-6-12/h12-13,15H,1-11H2,(H,16,17).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide?
N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide has a molecular weight of 302.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 91645418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).