N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

C17H19N3O4S2 — CID 9145214

IUPACN-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESC[C@H]1Oc2ccc(NC(=O)CCCCN3C(=O)CSC3=S)cc2NC1=O
InChIInChI=1S/C17H19N3O4S2/c1-10-16(23)19-12-8-11(5-6-13(12)24-10)18-14(21)4-2-3-7-20-15(22)9-26-17(20)25/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,21)(H,19,23)/t10-/m1/s1
InChIKeyDDUMCMRIKSGBDB-SNVBAGLBSA-N
MW393.49 g/mol
LogP2.38
Rot. Bonds6

About N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (PubChem CID 9145214) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
PubChem CID9145214
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESC[C@H]1Oc2ccc(NC(=O)CCCCN3C(=O)CSC3=S)cc2NC1=O
InChIInChI=1S/C17H19N3O4S2/c1-10-16(23)19-12-8-11(5-6-13(12)24-10)18-14(21)4-2-3-7-20-15(22)9-26-17(20)25/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,21)(H,19,23)/t10-/m1/s1
InChIKeyDDUMCMRIKSGBDB-SNVBAGLBSA-N
XLogP2.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273981
6-(carbamoylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)hexanamide
CID 18164565
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 46646435
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
3-(cyclopropylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 60867993
4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79284913
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-pyridin-2-ylbutanamide
CID 51592779
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The IUPAC name of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (CID 9145214) is N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.
What is the SMILES notation for N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The canonical SMILES for N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is C[C@H]1Oc2ccc(NC(=O)CCCCN3C(=O)CSC3=S)cc2NC1=O.
What is the InChIKey of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The InChIKey is DDUMCMRIKSGBDB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-10-16(23)19-12-8-11(5-6-13(12)24-10)18-14(21)4-2-3-7-20-15(22)9-26-17(20)25/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,21)(H,19,23)/t10-/m1/s1.
What are the key properties of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide has a molecular weight of 393.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is sourced from PubChem (CID 9145214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).