N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine

C16H25N3S2 — CID 122555983

IUPACN-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
SMILESc1cncc(CN2CCCC(NC3CSCCSC3)C2)c1
InChIInChI=1S/C16H25N3S2/c1-3-14(9-17-5-1)10-19-6-2-4-15(11-19)18-16-12-20-7-8-21-13-16/h1,3,5,9,15-16,18H,2,4,6-8,10-13H2
InChIKeyCGPULQDVDNIUOZ-UHFFFAOYSA-N
MW323.53 g/mol
LogP2.48
Rot. Bonds4

About N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine

N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine (PubChem CID 122555983) has the molecular formula C16H25N3S2 and a molecular weight of 323.53 g/mol. Its IUPAC name is N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound NameN-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
PubChem CID122555983
Molecular FormulaC16H25N3S2
Molecular Weight323.53 g/mol
Exact Mass323.15
IUPAC NameN-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
SMILESc1cncc(CN2CCCC(NC3CSCCSC3)C2)c1
InChIInChI=1S/C16H25N3S2/c1-3-14(9-17-5-1)10-19-6-2-4-15(11-19)18-16-12-20-7-8-21-13-16/h1,3,5,9,15-16,18H,2,4,6-8,10-13H2
InChIKeyCGPULQDVDNIUOZ-UHFFFAOYSA-N
XLogP2.48
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 122558298
1-benzyl-N-(thian-4-yl)piperidin-3-amine
CID 60761750
1-phenyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanesulfonamide
CID 125441693
N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethanamine
CID 55256845
6-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 122564334
4-methoxy-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 125435533
6-oxo-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazine-3-carboxamide
CID 124855297
6-methoxy-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 95140355
N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
CID 125441300
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
N-(2-pyridin-3-ylethyl)thian-3-amine
CID 62871449
3,5-difluoro-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine-2-carboxamide
CID 91778553

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine?
The IUPAC name of N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine (CID 122555983) is N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine.
What is the SMILES notation for N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine?
The canonical SMILES for N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine is c1cncc(CN2CCCC(NC3CSCCSC3)C2)c1.
What is the InChIKey of N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine?
The InChIKey is CGPULQDVDNIUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S2/c1-3-14(9-17-5-1)10-19-6-2-4-15(11-19)18-16-12-20-7-8-21-13-16/h1,3,5,9,15-16,18H,2,4,6-8,10-13H2.
What are the key properties of N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine?
N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine has a molecular weight of 323.53 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithiepan-6-yl)-1-(pyridin-3-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 122555983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).