(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H25ClN4O3 — CID 8946204

IUPAC(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c1Cl
InChIInChI=1S/C21H25ClN4O3/c1-4-5-12-26-20(22)15(14(2)24-26)10-11-19(27)25-13-18(21(28)23-3)29-17-9-7-6-8-16(17)25/h6-11,18H,4-5,12-13H2,1-3H3,(H,23,28)/b11-10+/t18-/m0/s1
InChIKeyRMFSYARZRCRSJX-ZGKFYVQTSA-N
MW416.91 g/mol
LogP3.20
Rot. Bonds6

About (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946204) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946204
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c1Cl
InChIInChI=1S/C21H25ClN4O3/c1-4-5-12-26-20(22)15(14(2)24-26)10-11-19(27)25-13-18(21(28)23-3)29-17-9-7-6-8-16(17)25/h6-11,18H,4-5,12-13H2,1-3H3,(H,23,28)/b11-10+/t18-/m0/s1
InChIKeyRMFSYARZRCRSJX-ZGKFYVQTSA-N
XLogP3.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946583
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39737858
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591618
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082737
(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide
CID 55638702
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379
(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 36842556
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978786

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946204) is (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCCn1nc(C)c(/C=C/C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c1Cl.
What is the InChIKey of (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RMFSYARZRCRSJX-ZGKFYVQTSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-4-5-12-26-20(22)15(14(2)24-26)10-11-19(27)25-13-18(21(28)23-3)29-17-9-7-6-8-16(17)25/h6-11,18H,4-5,12-13H2,1-3H3,(H,23,28)/b11-10+/t18-/m0/s1.
What are the key properties of (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).