2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide

C19H30N2O5S — CID 71769510

IUPAC2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H30N2O5S/c22-11-15-18(25)19(26)16(23)10-21(15)9-5-4-8-20-17(24)13-27-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,18-19,22-23,25-26H,4-5,8-13H2,(H,20,24)/t15-,16+,18-,19-/m1/s1
InChIKeyNFCGPTLDGWWZIW-UKBAYJJMSA-N
MW398.53 g/mol
LogP-0.42
Rot. Bonds10

About 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide

2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (PubChem CID 71769510) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
PubChem CID71769510
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H30N2O5S/c22-11-15-18(25)19(26)16(23)10-21(15)9-5-4-8-20-17(24)13-27-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,18-19,22-23,25-26H,4-5,8-13H2,(H,20,24)/t15-,16+,18-,19-/m1/s1
InChIKeyNFCGPTLDGWWZIW-UKBAYJJMSA-N
XLogP-0.42
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide (CID 71769510) is 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is O=C(CSCc1ccccc1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
The InChIKey is NFCGPTLDGWWZIW-UKBAYJJMSA-N. The full InChI is InChI=1S/C19H30N2O5S/c22-11-15-18(25)19(26)16(23)10-21(15)9-5-4-8-20-17(24)13-27-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,18-19,22-23,25-26H,4-5,8-13H2,(H,20,24)/t15-,16+,18-,19-/m1/s1.
What are the key properties of 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide?
2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide has a molecular weight of 398.53 g/mol, XLogP of -0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]acetamide is sourced from PubChem (CID 71769510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).