(3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C19H25N5O3 — CID 95223686

IUPAC(3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N(C)Cc1ccn[nH]1)CO2
InChIInChI=1S/C19H25N5O3/c1-22(2)19(26)13-5-6-17-16(9-13)24(4)15(12-27-17)10-18(25)23(3)11-14-7-8-20-21-14/h5-9,15H,10-12H2,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyGEGMNIGWMQVLIW-HNNXBMFYSA-N
MW371.44 g/mol
LogP1.36
Rot. Bonds5

About (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95223686) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95223686
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N(C)Cc1ccn[nH]1)CO2
InChIInChI=1S/C19H25N5O3/c1-22(2)19(26)13-5-6-17-16(9-13)24(4)15(12-27-17)10-18(25)23(3)11-14-7-8-20-21-14/h5-9,15H,10-12H2,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyGEGMNIGWMQVLIW-HNNXBMFYSA-N
XLogP1.36
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95223686) is (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N(C)Cc1ccn[nH]1)CO2.
What is the InChIKey of (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is GEGMNIGWMQVLIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-22(2)19(26)13-5-6-17-16(9-13)24(4)15(12-27-17)10-18(25)23(3)11-14-7-8-20-21-14/h5-9,15H,10-12H2,1-4H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N,4-trimethyl-3-[2-[methyl(1H-pyrazol-5-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95223686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).