N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C18H25N3O5S2 — CID 24982110

IUPACN-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCOCCCNC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1
InChIInChI=1S/C18H25N3O5S2/c1-25-11-5-8-19-17(22)13-27-18-20-15-12-14(6-7-16(15)26-18)28(23,24)21-9-3-2-4-10-21/h6-7,12H,2-5,8-11,13H2,1H3,(H,19,22)
InChIKeyJFDKZLDIQYPWIC-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.25
Rot. Bonds9

About N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 24982110) has the molecular formula C18H25N3O5S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID24982110
Molecular FormulaC18H25N3O5S2
Molecular Weight427.55 g/mol
Exact Mass427.12
IUPAC NameN-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCOCCCNC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1
InChIInChI=1S/C18H25N3O5S2/c1-25-11-5-8-19-17(22)13-27-18-20-15-12-14(6-7-16(15)26-18)28(23,24)21-9-3-2-4-10-21/h6-7,12H,2-5,8-11,13H2,1H3,(H,19,22)
InChIKeyJFDKZLDIQYPWIC-UHFFFAOYSA-N
XLogP2.25
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 24982110) is N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is COCCCNC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1.
What is the InChIKey of N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is JFDKZLDIQYPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S2/c1-25-11-5-8-19-17(22)13-27-18-20-15-12-14(6-7-16(15)26-18)28(23,24)21-9-3-2-4-10-21/h6-7,12H,2-5,8-11,13H2,1H3,(H,19,22).
What are the key properties of N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 24982110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).