2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C23H27N5O4S — CID 44580064

IUPAC2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOC[C@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C23H27N5O4S/c1-23(2)9-17-20(21(30)26-23)33-22(25-17)28-6-7-32-19-5-4-14(8-18(19)28)15-10-24-27(11-15)12-16(29)13-31-3/h4-5,8,10-11,16,29H,6-7,9,12-13H2,1-3H3,(H,26,30)/t16-/m1/s1
InChIKeyDDNDFDDGMCJGHM-MRXNPFEDSA-N
MW469.57 g/mol
LogP2.61
Rot. Bonds6

About 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 44580064) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44580064
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCOC[C@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIInChI=1S/C23H27N5O4S/c1-23(2)9-17-20(21(30)26-23)33-22(25-17)28-6-7-32-19-5-4-14(8-18(19)28)15-10-24-27(11-15)12-16(29)13-31-3/h4-5,8,10-11,16,29H,6-7,9,12-13H2,1-3H3,(H,26,30)/t16-/m1/s1
InChIKeyDDNDFDDGMCJGHM-MRXNPFEDSA-N
XLogP2.61
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44580064) is 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is COC[C@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1.
What is the InChIKey of 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is DDNDFDDGMCJGHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-23(2)9-17-20(21(30)26-23)33-22(25-17)28-6-7-32-19-5-4-14(8-18(19)28)15-10-24-27(11-15)12-16(29)13-31-3/h4-5,8,10-11,16,29H,6-7,9,12-13H2,1-3H3,(H,26,30)/t16-/m1/s1.
What are the key properties of 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 469.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 44580064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).