N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C19H27N3O3S — CID 20955017

IUPACN-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1
InChIInChI=1S/C19H27N3O3S/c1-3-22(4-2)11-7-10-20-18(23)15-8-5-6-9-16(15)21-19(24)17-14-26-13-12-25-17/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyPFYCQFDLNPOOHJ-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.69
Rot. Bonds9

About N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20955017) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20955017
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1
InChIInChI=1S/C19H27N3O3S/c1-3-22(4-2)11-7-10-20-18(23)15-8-5-6-9-16(15)21-19(24)17-14-26-13-12-25-17/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyPFYCQFDLNPOOHJ-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20955017) is N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CCN(CC)CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1.
What is the InChIKey of N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is PFYCQFDLNPOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-3-22(4-2)11-7-10-20-18(23)15-8-5-6-9-16(15)21-19(24)17-14-26-13-12-25-17/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(diethylamino)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20955017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).