N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C20H27N5OS — CID 117089757

IUPACN-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1nc(NCCN(C(C)C)C(C)C)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C20H27N5OS/c1-13(2)25(14(3)4)11-10-21-19-22-18(23-20(24-19)26-5)16-12-27-17-9-7-6-8-15(16)17/h6-9,12-14H,10-11H2,1-5H3,(H,21,22,23,24)
InChIKeyLUPMDMPIUSNIEC-UHFFFAOYSA-N
MW385.54 g/mol
LogP4.29
Rot. Bonds8

About N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117089757) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117089757
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1nc(NCCN(C(C)C)C(C)C)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C20H27N5OS/c1-13(2)25(14(3)4)11-10-21-19-22-18(23-20(24-19)26-5)16-12-27-17-9-7-6-8-15(16)17/h6-9,12-14H,10-11H2,1-5H3,(H,21,22,23,24)
InChIKeyLUPMDMPIUSNIEC-UHFFFAOYSA-N
XLogP4.29
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117089757) is N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1nc(NCCN(C(C)C)C(C)C)nc(-c2csc3ccccc23)n1.
What is the InChIKey of N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is LUPMDMPIUSNIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-13(2)25(14(3)4)11-10-21-19-22-18(23-20(24-19)26-5)16-12-27-17-9-7-6-8-15(16)17/h6-9,12-14H,10-11H2,1-5H3,(H,21,22,23,24).
What are the key properties of N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 385.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzothiophen-3-yl)-6-methoxy-1,3,5-triazin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117089757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).