N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide

C30H37N5O2S — CID 68855970

IUPACN-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide
SMILESCc1ccc(C(=O)N(CCCNC(C)C)CCCc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C30H37N5O2S/c1-21(2)31-17-9-19-34(29(36)25-15-13-22(3)14-16-25)18-8-12-26-32-28-27(23(4)33-38-28)30(37)35(26)20-24-10-6-5-7-11-24/h5-7,10-11,13-16,21,31H,8-9,12,17-20H2,1-4H3
InChIKeyNWRCIRJRONCVMS-UHFFFAOYSA-N
MW531.73 g/mol
LogP4.98
Rot. Bonds12

About N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide

N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide (PubChem CID 68855970) has the molecular formula C30H37N5O2S and a molecular weight of 531.73 g/mol. Its IUPAC name is N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide.

Molecular Properties

Compound NameN-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide
PubChem CID68855970
Molecular FormulaC30H37N5O2S
Molecular Weight531.73 g/mol
Exact Mass531.27
IUPAC NameN-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide
SMILESCc1ccc(C(=O)N(CCCNC(C)C)CCCc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C30H37N5O2S/c1-21(2)31-17-9-19-34(29(36)25-15-13-22(3)14-16-25)18-8-12-26-32-28-27(23(4)33-38-28)30(37)35(26)20-24-10-6-5-7-11-24/h5-7,10-11,13-16,21,31H,8-9,12,17-20H2,1-4H3
InChIKeyNWRCIRJRONCVMS-UHFFFAOYSA-N
XLogP4.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.73
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide?
The IUPAC name of N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide (CID 68855970) is N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide.
What is the SMILES notation for N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide?
The canonical SMILES for N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide is Cc1ccc(C(=O)N(CCCNC(C)C)CCCc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide?
The InChIKey is NWRCIRJRONCVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S/c1-21(2)31-17-9-19-34(29(36)25-15-13-22(3)14-16-25)18-8-12-26-32-28-27(23(4)33-38-28)30(37)35(26)20-24-10-6-5-7-11-24/h5-7,10-11,13-16,21,31H,8-9,12,17-20H2,1-4H3.
What are the key properties of N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide?
N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide has a molecular weight of 531.73 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methyl-N-[3-(propan-2-ylamino)propyl]benzamide is sourced from PubChem (CID 68855970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).