N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide

C25H29N3OS2 — CID 40736054

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C25H29N3OS2/c1-15-6-20(22-4-3-5-30-22)21(13-26)24(27-15)31-14-23(29)28-16(2)25-10-17-7-18(11-25)9-19(8-17)12-25/h3-6,16-19H,7-12,14H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyHVHQTWGHDVADCX-DUXBZUBYSA-N
MW451.66 g/mol
LogP5.80
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 40736054) has the molecular formula C25H29N3OS2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide
PubChem CID40736054
Molecular FormulaC25H29N3OS2
Molecular Weight451.66 g/mol
Exact Mass451.18
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C25H29N3OS2/c1-15-6-20(22-4-3-5-30-22)21(13-26)24(27-15)31-14-23(29)28-16(2)25-10-17-7-18(11-25)9-19(8-17)12-25/h3-6,16-19H,7-12,14H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyHVHQTWGHDVADCX-DUXBZUBYSA-N
XLogP5.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide (CID 40736054) is N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide is Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is HVHQTWGHDVADCX-DUXBZUBYSA-N. The full InChI is InChI=1S/C25H29N3OS2/c1-15-6-20(22-4-3-5-30-22)21(13-26)24(27-15)31-14-23(29)28-16(2)25-10-17-7-18(11-25)9-19(8-17)12-25/h3-6,16-19H,7-12,14H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,25?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 451.66 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 40736054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).