1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide

C14H27N3OS2 — CID 122569116

IUPAC1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCCNC2CSCCSC2)CC1
InChIInChI=1S/C14H27N3OS2/c15-14(18)12-2-6-17(7-3-12)5-1-4-16-13-10-19-8-9-20-11-13/h12-13,16H,1-11H2,(H2,15,18)
InChIKeyORTGHKKDVFXBJD-UHFFFAOYSA-N
MW317.52 g/mol
LogP1.01
Rot. Bonds6

About 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide

1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide (PubChem CID 122569116) has the molecular formula C14H27N3OS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide
PubChem CID122569116
Molecular FormulaC14H27N3OS2
Molecular Weight317.52 g/mol
Exact Mass317.16
IUPAC Name1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCCNC2CSCCSC2)CC1
InChIInChI=1S/C14H27N3OS2/c15-14(18)12-2-6-17(7-3-12)5-1-4-16-13-10-19-8-9-20-11-13/h12-13,16H,1-11H2,(H2,15,18)
InChIKeyORTGHKKDVFXBJD-UHFFFAOYSA-N
XLogP1.01
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpiperidin-1-yl)propyl]thian-3-amine
CID 62871060
1-octadecylpiperidine-4-carboxamide
CID 4134920
5-(thiolan-3-ylamino)pentanamide
CID 106233737
1-propylpiperidine-4-carboxamide
CID 18678413
N-(2-pyrrolidin-1-ylethyl)thiolan-3-amine
CID 43181582
1-(6-methoxyhexyl)piperidine-4-carboxamide
CID 139907421
1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 139907414
(3S)-N-(2-piperidin-1-ylethyl)thiolan-3-amine
CID 758325
5,5-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]thian-3-amine
CID 79955873
1-[4-(2,2,2-trifluoroethylcarbamoylamino)butyl]piperidine-4-carboxamide
CID 56796177
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
(3R)-N-(2-piperidin-1-ylethyl)thian-3-amine
CID 94887182

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide (CID 122569116) is 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCCNC2CSCCSC2)CC1.
What is the InChIKey of 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide?
The InChIKey is ORTGHKKDVFXBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS2/c15-14(18)12-2-6-17(7-3-12)5-1-4-16-13-10-19-8-9-20-11-13/h12-13,16H,1-11H2,(H2,15,18).
What are the key properties of 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide?
1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide has a molecular weight of 317.52 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dithiepan-6-ylamino)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 122569116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).