N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide

C27H27F3N4O2S — CID 54757932

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N4O2S/c1-2-22(33(15-6-14-31)25(35)19-9-11-20(12-10-19)27(28,29)30)24-32-21-13-16-37-23(21)26(36)34(24)17-18-7-4-3-5-8-18/h3-5,7-13,16,22H,2,6,14-15,17,31H2,1H3
InChIKeyJTUCFEJWRAFYDC-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.47
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide (PubChem CID 54757932) has the molecular formula C27H27F3N4O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide
PubChem CID54757932
Molecular FormulaC27H27F3N4O2S
Molecular Weight528.60 g/mol
Exact Mass528.18
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N4O2S/c1-2-22(33(15-6-14-31)25(35)19-9-11-20(12-10-19)27(28,29)30)24-32-21-13-16-37-23(21)26(36)34(24)17-18-7-4-3-5-8-18/h3-5,7-13,16,22H,2,6,14-15,17,31H2,1H3
InChIKeyJTUCFEJWRAFYDC-UHFFFAOYSA-N
XLogP5.47
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
CID 54758034
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-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
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-oxofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758307
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 11598082
N-(2-aminoethyl)-N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluorobenzamide
CID 10367699
CID 142972464
CID 142972464
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-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
CID 22222357
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 70987427
N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
CID 10128383

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide (CID 54757932) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JTUCFEJWRAFYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c1-2-22(33(15-6-14-31)25(35)19-9-11-20(12-10-19)27(28,29)30)24-32-21-13-16-37-23(21)26(36)34(24)17-18-7-4-3-5-8-18/h3-5,7-13,16,22H,2,6,14-15,17,31H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 528.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54757932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).