N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide

C23H29N5OS — CID 26347823

IUPACN-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)s1
InChIInChI=1S/C23H29N5OS/c1-15-12-20-17(3)24-23(26-21(20)13-16(15)2)28-9-5-8-27(10-11-28)14-19-6-7-22(30-19)25-18(4)29/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,25,29)
InChIKeyPBNFDVYKPUKBEI-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.29
Rot. Bonds4

About N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide

N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide (PubChem CID 26347823) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide
PubChem CID26347823
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)s1
InChIInChI=1S/C23H29N5OS/c1-15-12-20-17(3)24-23(26-21(20)13-16(15)2)28-9-5-8-27(10-11-28)14-19-6-7-22(30-19)25-18(4)29/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,25,29)
InChIKeyPBNFDVYKPUKBEI-UHFFFAOYSA-N
XLogP4.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide (CID 26347823) is N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide is CC(=O)Nc1ccc(CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)s1.
What is the InChIKey of N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide?
The InChIKey is PBNFDVYKPUKBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-15-12-20-17(3)24-23(26-21(20)13-16(15)2)28-9-5-8-27(10-11-28)14-19-6-7-22(30-19)25-18(4)29/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,25,29).
What are the key properties of N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide?
N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide has a molecular weight of 423.59 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 26347823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).