N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide

C26H27Cl2N5O2S — CID 68821455

IUPACN-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide
SMILESCC[C@H](c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H27Cl2N5O2S/c1-3-20(32(14-8-13-29)25(34)18-11-7-12-19(27)22(18)28)23-30-24-21(16(2)31-36-24)26(35)33(23)15-17-9-5-4-6-10-17/h4-7,9-12,20H,3,8,13-15,29H2,1-2H3/t20-/m1/s1
InChIKeyKHAKDJKKDPYYHM-HXUWFJFHSA-N
MW544.51 g/mol
LogP5.46
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide

N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide (PubChem CID 68821455) has the molecular formula C26H27Cl2N5O2S and a molecular weight of 544.51 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide
PubChem CID68821455
Molecular FormulaC26H27Cl2N5O2S
Molecular Weight544.51 g/mol
Exact Mass543.13
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide
SMILESCC[C@H](c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C26H27Cl2N5O2S/c1-3-20(32(14-8-13-29)25(34)18-11-7-12-19(27)22(18)28)23-30-24-21(16(2)31-36-24)26(35)33(23)15-17-9-5-4-6-10-17/h4-7,9-12,20H,3,8,13-15,29H2,1-2H3/t20-/m1/s1
InChIKeyKHAKDJKKDPYYHM-HXUWFJFHSA-N
XLogP5.46
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride
CID 68818697
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
CID 11548661
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
CID 54757526
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
CID 22222357
3-aminopropyl-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]carbamic acid
CID 68890484
4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide
CID 21022333
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,4-dichlorobenzamide
CID 54757841
N-(3-aminopropyl)-N-[(1R)-1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
CID 68823248
N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
CID 10346637
N-(3-aminopropyl)-N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 22222315
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
CID 54758034

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide (CID 68821455) is N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide is CC[C@H](c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide?
The InChIKey is KHAKDJKKDPYYHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2S/c1-3-20(32(14-8-13-29)25(34)18-11-7-12-19(27)22(18)28)23-30-24-21(16(2)31-36-24)26(35)33(23)15-17-9-5-4-6-10-17/h4-7,9-12,20H,3,8,13-15,29H2,1-2H3/t20-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide has a molecular weight of 544.51 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide is sourced from PubChem (CID 68821455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).