2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide

C14H25N3OS2 — CID 97257095

IUPAC2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(N[C@@H]2CC[C@H]3SCCS[C@H]23)CC1
InChIInChI=1S/C14H25N3OS2/c15-13(18)9-17-5-3-10(4-6-17)16-11-1-2-12-14(11)20-8-7-19-12/h10-12,14,16H,1-9H2,(H2,15,18)/t11-,12-,14-/m1/s1
InChIKeyNPPYAUDXRWWYCI-YRGRVCCFSA-N
MW315.51 g/mol
LogP0.91
Rot. Bonds4

About 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide

2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide (PubChem CID 97257095) has the molecular formula C14H25N3OS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide
PubChem CID97257095
Molecular FormulaC14H25N3OS2
Molecular Weight315.51 g/mol
Exact Mass315.14
IUPAC Name2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(N[C@@H]2CC[C@H]3SCCS[C@H]23)CC1
InChIInChI=1S/C14H25N3OS2/c15-13(18)9-17-5-3-10(4-6-17)16-11-1-2-12-14(11)20-8-7-19-12/h10-12,14,16H,1-9H2,(H2,15,18)/t11-,12-,14-/m1/s1
InChIKeyNPPYAUDXRWWYCI-YRGRVCCFSA-N
XLogP0.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide (CID 97257095) is 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide is NC(=O)CN1CCC(N[C@@H]2CC[C@H]3SCCS[C@H]23)CC1.
What is the InChIKey of 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide?
The InChIKey is NPPYAUDXRWWYCI-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H25N3OS2/c15-13(18)9-17-5-3-10(4-6-17)16-11-1-2-12-14(11)20-8-7-19-12/h10-12,14,16H,1-9H2,(H2,15,18)/t11-,12-,14-/m1/s1.
What are the key properties of 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide?
2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide has a molecular weight of 315.51 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4aR,5R,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 97257095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).