(3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide

C16H20N4O3S2 — CID 166374879

IUPAC(3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide
SMILESN#Cc1ccc(C(=O)NCCCCCNC(=O)[C@@H]2CSCC(=O)N2)s1
InChIInChI=1S/C16H20N4O3S2/c17-8-11-4-5-13(25-11)16(23)19-7-3-1-2-6-18-15(22)12-9-24-10-14(21)20-12/h4-5,12H,1-3,6-7,9-10H2,(H,18,22)(H,19,23)(H,20,21)/t12-/m0/s1
InChIKeyJLOFZSLTWHVXBU-LBPRGKRZSA-N
MW380.50 g/mol
LogP0.87
Rot. Bonds8

About (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide

(3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 166374879) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID166374879
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name(3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide
SMILESN#Cc1ccc(C(=O)NCCCCCNC(=O)[C@@H]2CSCC(=O)N2)s1
InChIInChI=1S/C16H20N4O3S2/c17-8-11-4-5-13(25-11)16(23)19-7-3-1-2-6-18-15(22)12-9-24-10-14(21)20-12/h4-5,12H,1-3,6-7,9-10H2,(H,18,22)(H,19,23)(H,20,21)/t12-/m0/s1
InChIKeyJLOFZSLTWHVXBU-LBPRGKRZSA-N
XLogP0.87
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide (CID 166374879) is (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide is N#Cc1ccc(C(=O)NCCCCCNC(=O)[C@@H]2CSCC(=O)N2)s1.
What is the InChIKey of (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is JLOFZSLTWHVXBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c17-8-11-4-5-13(25-11)16(23)19-7-3-1-2-6-18-15(22)12-9-24-10-14(21)20-12/h4-5,12H,1-3,6-7,9-10H2,(H,18,22)(H,19,23)(H,20,21)/t12-/m0/s1.
What are the key properties of (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide?
(3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[(5-cyanothiophene-2-carbonyl)amino]pentyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 166374879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).