propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate

C21H25N3O5S — CID 46637590

IUPACpropan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-14(2)29-20(25)12-18(16-6-4-15(3)5-7-16)22-21(26)17-8-9-19-23-30(27,28)11-10-24(19)13-17/h4-9,13-14,18H,10-12H2,1-3H3,(H,22,26)
InChIKeyHKFINQUFSJZZOX-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.99
Rot. Bonds6

About propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate

propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 46637590) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID46637590
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namepropan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-14(2)29-20(25)12-18(16-6-4-15(3)5-7-16)22-21(26)17-8-9-19-23-30(27,28)11-10-24(19)13-17/h4-9,13-14,18H,10-12H2,1-3H3,(H,22,26)
InChIKeyHKFINQUFSJZZOX-UHFFFAOYSA-N
XLogP1.99
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 55371111
propan-2-yl (3S)-3-(4-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoate
CID 26069709
N-[1-(1-adamantyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 46560360
N-(2-amino-2-methylpropyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide;hydrochloride
CID 119630347
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 42919344
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
prop-2-enyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 47110644
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55455320
propan-2-yl 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55678292
propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 55440083
propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate
CID 167859779
2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 47348327

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate (CID 46637590) is propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1.
What is the InChIKey of propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is HKFINQUFSJZZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14(2)29-20(25)12-18(16-6-4-15(3)5-7-16)22-21(26)17-8-9-19-23-30(27,28)11-10-24(19)13-17/h4-9,13-14,18H,10-12H2,1-3H3,(H,22,26).
What are the key properties of propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate?
propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 431.51 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 46637590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).