2-[6-[3-(4-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C26H27ClN4O2S — CID 67187108

IUPAC2-[6-[3-(4-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC1(C)Cc2nc(N3CCOc4ccc(N5CCC(c6ccc(Cl)cc6)C5)cc43)sc2C(=O)N1
InChIInChI=1S/C26H27ClN4O2S/c1-26(2)14-20-23(24(32)29-26)34-25(28-20)31-11-12-33-22-8-7-19(13-21(22)31)30-10-9-17(15-30)16-3-5-18(27)6-4-16/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,29,32)
InChIKeyYQNUYDSMEXDEBO-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.39
Rot. Bonds3

About 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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-[3-(4-chlorophenyl)pyrrolidin-1-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 67187108) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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-[3-(4-chlorophenyl)pyrrolidin-1-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 CID67187108
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name2-[6-[3-(4-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC1(C)Cc2nc(N3CCOc4ccc(N5CCC(c6ccc(Cl)cc6)C5)cc43)sc2C(=O)N1
InChIInChI=1S/C26H27ClN4O2S/c1-26(2)14-20-23(24(32)29-26)34-25(28-20)31-11-12-33-22-8-7-19(13-21(22)31)30-10-9-17(15-30)16-3-5-18(27)6-4-16/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,29,32)
InChIKeyYQNUYDSMEXDEBO-UHFFFAOYSA-N
XLogP5.39
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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-[3-(4-chlorophenyl)pyrrolidin-1-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 67187108) is 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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-[3-(4-chlorophenyl)pyrrolidin-1-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-[3-(4-chlorophenyl)pyrrolidin-1-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 CC1(C)Cc2nc(N3CCOc4ccc(N5CCC(c6ccc(Cl)cc6)C5)cc43)sc2C(=O)N1.
What is the InChIKey of 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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 YQNUYDSMEXDEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-26(2)14-20-23(24(32)29-26)34-25(28-20)31-11-12-33-22-8-7-19(13-21(22)31)30-10-9-17(15-30)16-3-5-18(27)6-4-16/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,29,32).
What are the key properties of 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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-[3-(4-chlorophenyl)pyrrolidin-1-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 495.05 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-chlorophenyl)pyrrolidin-1-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 67187108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).