N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide

C20H24N2O3S — CID 164615190

IUPACN-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide
SMILESO=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccs1
InChIInChI=1S/C20H24N2O3S/c23-20(18-8-5-13-26-18)21-9-3-4-10-22-11-12-24-19-15-6-1-2-7-17(15)25-14-16(19)22/h1-2,5-8,13,16,19H,3-4,9-12,14H2,(H,21,23)/t16-,19-/m1/s1
InChIKeySVODCKBJAYKLJL-VQIMIIECSA-N
MW372.49 g/mol
LogP3.09
Rot. Bonds6

About N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide

N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide (PubChem CID 164615190) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide
PubChem CID164615190
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide
SMILESO=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccs1
InChIInChI=1S/C20H24N2O3S/c23-20(18-8-5-13-26-18)21-9-3-4-10-22-11-12-24-19-15-6-1-2-7-17(15)25-14-16(19)22/h1-2,5-8,13,16,19H,3-4,9-12,14H2,(H,21,23)/t16-,19-/m1/s1
InChIKeySVODCKBJAYKLJL-VQIMIIECSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide (CID 164615190) is N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide is O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccs1.
What is the InChIKey of N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide?
The InChIKey is SVODCKBJAYKLJL-VQIMIIECSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-20(18-8-5-13-26-18)21-9-3-4-10-22-11-12-24-19-15-6-1-2-7-17(15)25-14-16(19)22/h1-2,5-8,13,16,19H,3-4,9-12,14H2,(H,21,23)/t16-,19-/m1/s1.
What are the key properties of N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide?
N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 164615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).