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

C29H34N4O2S — CID 54758034

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H34N4O2S/c1-4-25(32(17-8-16-30)28(34)23-13-11-22(12-14-23)20(2)3)27-31-24-15-18-36-26(24)29(35)33(27)19-21-9-6-5-7-10-21/h5-7,9-15,18,20,25H,4,8,16-17,19,30H2,1-3H3
InChIKeyOSFWTSQMFSKNRE-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.57
Rot. Bonds10

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide (PubChem CID 54758034) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
PubChem CID54758034
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H34N4O2S/c1-4-25(32(17-8-16-30)28(34)23-13-11-22(12-14-23)20(2)3)27-31-24-15-18-36-26(24)29(35)33(27)19-21-9-6-5-7-10-21/h5-7,9-15,18,20,25H,4,8,16-17,19,30H2,1-3H3
InChIKeyOSFWTSQMFSKNRE-UHFFFAOYSA-N
XLogP5.57
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.57
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-(trifluoromethyl)benzamide
CID 54757932
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-(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
CID 142972464
CID 142972464
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
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
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740

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-propan-2-ylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide (CID 54758034) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide?
The InChIKey is OSFWTSQMFSKNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-4-25(32(17-8-16-30)28(34)23-13-11-22(12-14-23)20(2)3)27-31-24-15-18-36-26(24)29(35)33(27)19-21-9-6-5-7-10-21/h5-7,9-15,18,20,25H,4,8,16-17,19,30H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide has a molecular weight of 502.68 g/mol, XLogP of 5.57, 10 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-propan-2-ylbenzamide is sourced from PubChem (CID 54758034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).