4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide

C18H27N3O2S — CID 119427928

IUPAC4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide
SMILESCSCCC(NC(=O)Cc1ccccc1)C(=O)NC1CCCNC1
InChIInChI=1S/C18H27N3O2S/c1-24-11-9-16(18(23)20-15-8-5-10-19-13-15)21-17(22)12-14-6-3-2-4-7-14/h2-4,6-7,15-16,19H,5,8-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyTXSWANFNHBYDMC-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.34
Rot. Bonds8

About 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide

4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide (PubChem CID 119427928) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide
PubChem CID119427928
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide
SMILESCSCCC(NC(=O)Cc1ccccc1)C(=O)NC1CCCNC1
InChIInChI=1S/C18H27N3O2S/c1-24-11-9-16(18(23)20-15-8-5-10-19-13-15)21-17(22)12-14-6-3-2-4-7-14/h2-4,6-7,15-16,19H,5,8-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyTXSWANFNHBYDMC-UHFFFAOYSA-N
XLogP1.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide (CID 119427928) is 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide is CSCCC(NC(=O)Cc1ccccc1)C(=O)NC1CCCNC1.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide?
The InChIKey is TXSWANFNHBYDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-24-11-9-16(18(23)20-15-8-5-10-19-13-15)21-17(22)12-14-6-3-2-4-7-14/h2-4,6-7,15-16,19H,5,8-13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide?
4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide has a molecular weight of 349.50 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide is sourced from PubChem (CID 119427928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).