(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

C21H26N4O3S — CID 92564832

IUPAC(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESCc1nc(CN2CCN(C(=O)[C@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)cs1
InChIInChI=1S/C21H26N4O3S/c1-14(25-18-6-4-5-7-19(18)28-15(2)21(25)27)20(26)24-10-8-23(9-11-24)12-17-13-29-16(3)22-17/h4-7,13-15H,8-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyCLSGFUDSLXRJAK-LSDHHAIUSA-N
MW414.53 g/mol
LogP2.30
Rot. Bonds4

About (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (PubChem CID 92564832) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
PubChem CID92564832
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESCc1nc(CN2CCN(C(=O)[C@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)cs1
InChIInChI=1S/C21H26N4O3S/c1-14(25-18-6-4-5-7-19(18)28-15(2)21(25)27)20(26)24-10-8-23(9-11-24)12-17-13-29-16(3)22-17/h4-7,13-15H,8-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyCLSGFUDSLXRJAK-LSDHHAIUSA-N
XLogP2.30
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (CID 92564832) is (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is Cc1nc(CN2CCN(C(=O)[C@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)cs1.
What is the InChIKey of (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The InChIKey is CLSGFUDSLXRJAK-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14(25-18-6-4-5-7-19(18)28-15(2)21(25)27)20(26)24-10-8-23(9-11-24)12-17-13-29-16(3)22-17/h4-7,13-15H,8-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
(2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one has a molecular weight of 414.53 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(2S)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 92564832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).