N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide

C18H25N3OS — CID 2239002

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
SMILESC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C18H25N3OS/c1-13-7-5-6-10-21(13)12-17(22)20-18-15(11-19)14-8-3-2-4-9-16(14)23-18/h13H,2-10,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyMWWNFBMMPFQKBZ-ZDUSSCGKSA-N
MW331.49 g/mol
LogP3.70
Rot. Bonds3

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide (PubChem CID 2239002) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
PubChem CID2239002
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
SMILESC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C18H25N3OS/c1-13-7-5-6-10-21(13)12-17(22)20-18-15(11-19)14-8-3-2-4-9-16(14)23-18/h13H,2-10,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyMWWNFBMMPFQKBZ-ZDUSSCGKSA-N
XLogP3.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide (CID 2239002) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide is C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide?
The InChIKey is MWWNFBMMPFQKBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13-7-5-6-10-21(13)12-17(22)20-18-15(11-19)14-8-3-2-4-9-16(14)23-18/h13H,2-10,12H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide has a molecular weight of 331.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 2239002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).