N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C26H39N3O3S — CID 58376494

IUPACN-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCCC(=S)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C26H39N3O3S/c1-7-23(33)27-13-14-28-21-16-20(18(4)15-22(21)32-26(5,6)25(28)31)24(30)29(17(2)3)19-11-9-8-10-12-19/h15-17,19H,7-14H2,1-6H3,(H,27,33)
InChIKeyRSIOGBGDJXYSQI-UHFFFAOYSA-N
MW473.68 g/mol
LogP5.01
Rot. Bonds7

About N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58376494) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58376494
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC NameN-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCCC(=S)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21
InChIInChI=1S/C26H39N3O3S/c1-7-23(33)27-13-14-28-21-16-20(18(4)15-22(21)32-26(5,6)25(28)31)24(30)29(17(2)3)19-11-9-8-10-12-19/h15-17,19H,7-14H2,1-6H3,(H,27,33)
InChIKeyRSIOGBGDJXYSQI-UHFFFAOYSA-N
XLogP5.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58376494) is N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CCC(=S)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21.
What is the InChIKey of N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is RSIOGBGDJXYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-7-23(33)27-13-14-28-21-16-20(18(4)15-22(21)32-26(5,6)25(28)31)24(30)29(17(2)3)19-11-9-8-10-12-19/h15-17,19H,7-14H2,1-6H3,(H,27,33).
What are the key properties of N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 473.68 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58376494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).