(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

C16H19N3O4S — CID 125162951

IUPAC(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCOc1ccc2oc(CNC(=O)[C@@H]3CSC(C)(C)C(=O)N3)nc2c1
InChIInChI=1S/C16H19N3O4S/c1-16(2)15(21)19-11(8-24-16)14(20)17-7-13-18-10-6-9(22-3)4-5-12(10)23-13/h4-6,11H,7-8H2,1-3H3,(H,17,20)(H,19,21)/t11-/m0/s1
InChIKeyNXHXTJXHJCFUAG-NSHDSACASA-N
MW349.41 g/mol
LogP1.46
Rot. Bonds4

About (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 125162951) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
PubChem CID125162951
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCOc1ccc2oc(CNC(=O)[C@@H]3CSC(C)(C)C(=O)N3)nc2c1
InChIInChI=1S/C16H19N3O4S/c1-16(2)15(21)19-11(8-24-16)14(20)17-7-13-18-10-6-9(22-3)4-5-12(10)23-13/h4-6,11H,7-8H2,1-3H3,(H,17,20)(H,19,21)/t11-/m0/s1
InChIKeyNXHXTJXHJCFUAG-NSHDSACASA-N
XLogP1.46
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

L 696040
CID 131887
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
2(1H)-Pyridinone, 5-ethyl-3-(((5-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454409
2(1H)-Pyridinone, 5-ethyl-3-(((6-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454410
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfonyl-1H-pyridin-2-one
CID 454435
ethyl 5-(1,3-benzoxazol-2-ylmethylamino)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 454436
3-[2-(Benzoxazol-2-yl)ethyl]-5-ethylpyridin-2(1H)-one
CID 454838
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3653012

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (CID 125162951) is (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is COc1ccc2oc(CNC(=O)[C@@H]3CSC(C)(C)C(=O)N3)nc2c1.
What is the InChIKey of (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is NXHXTJXHJCFUAG-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-16(2)15(21)19-11(8-24-16)14(20)17-7-13-18-10-6-9(22-3)4-5-12(10)23-13/h4-6,11H,7-8H2,1-3H3,(H,17,20)(H,19,21)/t11-/m0/s1.
What are the key properties of (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 125162951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).