4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C24H30ClN5O4S — CID 18929974

IUPAC4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOC1CN(CCc2c(C)nc3n(c2=O)CCS3)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C24H30ClN5O4S/c1-13-14(23(32)30-8-10-35-24(30)27-13)3-6-29-7-4-18(19(12-29)33-2)28-22(31)16-11-17(25)20(26)15-5-9-34-21(15)16/h11,18-19H,3-10,12,26H2,1-2H3,(H,28,31)
InChIKeyOAVBJIJSYKGYOA-UHFFFAOYSA-N
MW520.06 g/mol
LogP1.89
Rot. Bonds6

About 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 18929974) has the molecular formula C24H30ClN5O4S and a molecular weight of 520.06 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID18929974
Molecular FormulaC24H30ClN5O4S
Molecular Weight520.06 g/mol
Exact Mass519.17
IUPAC Name4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOC1CN(CCc2c(C)nc3n(c2=O)CCS3)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2
InChIInChI=1S/C24H30ClN5O4S/c1-13-14(23(32)30-8-10-35-24(30)27-13)3-6-29-7-4-18(19(12-29)33-2)28-22(31)16-11-17(25)20(26)15-5-9-34-21(15)16/h11,18-19H,3-10,12,26H2,1-2H3,(H,28,31)
InChIKeyOAVBJIJSYKGYOA-UHFFFAOYSA-N
XLogP1.89
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 18929974) is 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COC1CN(CCc2c(C)nc3n(c2=O)CCS3)CCC1NC(=O)c1cc(Cl)c(N)c2c1OCC2.
What is the InChIKey of 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is OAVBJIJSYKGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4S/c1-13-14(23(32)30-8-10-35-24(30)27-13)3-6-29-7-4-18(19(12-29)33-2)28-22(31)16-11-17(25)20(26)15-5-9-34-21(15)16/h11,18-19H,3-10,12,26H2,1-2H3,(H,28,31).
What are the key properties of 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 520.06 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[3-methoxy-1-[2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 18929974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).