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

C26H28N4O2S — CID 54757838

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1
InChIInChI=1S/C26H28N4O2S/c1-2-22(29(16-9-15-27)25(31)20-12-7-4-8-13-20)24-28-21-14-17-33-23(21)26(32)30(24)18-19-10-5-3-6-11-19/h3-8,10-14,17,22H,2,9,15-16,18,27H2,1H3
InChIKeyFKMNVNLDVKVREQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.45
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide (PubChem CID 54757838) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide
PubChem CID54757838
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1
InChIInChI=1S/C26H28N4O2S/c1-2-22(29(16-9-15-27)25(31)20-12-7-4-8-13-20)24-28-21-14-17-33-23(21)26(32)30(24)18-19-10-5-3-6-11-19/h3-8,10-14,17,22H,2,9,15-16,18,27H2,1H3
InChIKeyFKMNVNLDVKVREQ-UHFFFAOYSA-N
XLogP4.45
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.45
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]benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide (CID 54757838) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide?
The InChIKey is FKMNVNLDVKVREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-2-22(29(16-9-15-27)25(31)20-12-7-4-8-13-20)24-28-21-14-17-33-23(21)26(32)30(24)18-19-10-5-3-6-11-19/h3-8,10-14,17,22H,2,9,15-16,18,27H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 4.45, 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]benzamide is sourced from PubChem (CID 54757838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).