(3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol

C16H25N3OS2 — CID 91830913

IUPAC(3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccn2)CC[C@H]1NC1CSCCSC1
InChIInChI=1S/C16H25N3OS2/c20-16-10-19(9-13-3-1-2-5-17-13)6-4-15(16)18-14-11-21-7-8-22-12-14/h1-3,5,14-16,18,20H,4,6-12H2/t15-,16-/m1/s1
InChIKeyIWBYSPNGVRLHKW-HZPDHXFCSA-N
MW339.53 g/mol
LogP1.46
Rot. Bonds4

About (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol

(3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol (PubChem CID 91830913) has the molecular formula C16H25N3OS2 and a molecular weight of 339.53 g/mol. Its IUPAC name is (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol
PubChem CID91830913
Molecular FormulaC16H25N3OS2
Molecular Weight339.53 g/mol
Exact Mass339.14
IUPAC Name(3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccn2)CC[C@H]1NC1CSCCSC1
InChIInChI=1S/C16H25N3OS2/c20-16-10-19(9-13-3-1-2-5-17-13)6-4-15(16)18-14-11-21-7-8-22-12-14/h1-3,5,14-16,18,20H,4,6-12H2/t15-,16-/m1/s1
InChIKeyIWBYSPNGVRLHKW-HZPDHXFCSA-N
XLogP1.46
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol with MolForge

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Related Compounds

1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
5-chloro-N-[(3S,4S)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 164642664
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-phenylcyclopentane-1-carboxamide
CID 91832262
methyl 4-[[(3R,4R)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 124732005
CID 59694740
CID 59694740
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 91843528
2-chloro-N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-methylbenzamide
CID 91841222
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 91839977
3-ethoxy-N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 91834182
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-[methyl(methylsulfonyl)amino]propanamide
CID 91837997
N-propyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 60860967
1-[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-phenylurea
CID 95629029

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol (CID 91830913) is (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol is O[C@@H]1CN(Cc2ccccn2)CC[C@H]1NC1CSCCSC1.
What is the InChIKey of (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol?
The InChIKey is IWBYSPNGVRLHKW-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H25N3OS2/c20-16-10-19(9-13-3-1-2-5-17-13)6-4-15(16)18-14-11-21-7-8-22-12-14/h1-3,5,14-16,18,20H,4,6-12H2/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol?
(3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol has a molecular weight of 339.53 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1,4-dithiepan-6-ylamino)-1-(pyridin-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 91830913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).