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

C27H27F3N4O2S — CID 54757933

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N4O2S/c1-2-22(33(14-7-13-31)25(35)19-10-6-11-20(16-19)27(28,29)30)24-32-21-12-15-37-23(21)26(36)34(24)17-18-8-4-3-5-9-18/h3-6,8-12,15-16,22H,2,7,13-14,17,31H2,1H3
InChIKeySENDUEUOHLBKIY-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]-3-(trifluoromethyl)benzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 54757933) 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]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide
PubChem CID54757933
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]-3-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N4O2S/c1-2-22(33(14-7-13-31)25(35)19-10-6-11-20(16-19)27(28,29)30)24-32-21-12-15-37-23(21)26(36)34(24)17-18-8-4-3-5-9-18/h3-6,8-12,15-16,22H,2,7,13-14,17,31H2,1H3
InChIKeySENDUEUOHLBKIY-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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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]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide (CID 54757933) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SENDUEUOHLBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c1-2-22(33(14-7-13-31)25(35)19-10-6-11-20(16-19)27(28,29)30)24-32-21-12-15-37-23(21)26(36)34(24)17-18-8-4-3-5-9-18/h3-6,8-12,15-16,22H,2,7,13-14,17,31H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-(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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 54757933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).