3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

C20H23N5OS — CID 69364612

IUPAC3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-13-3-5-14(6-4-13)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(27-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26)
InChIKeyDZASJDIUFSZEFC-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.00
Rot. Bonds3

About 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 69364612) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID69364612
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-13-3-5-14(6-4-13)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(27-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26)
InChIKeyDZASJDIUFSZEFC-UHFFFAOYSA-N
XLogP3.00
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 69364612) is 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1.
What is the InChIKey of 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DZASJDIUFSZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13-3-5-14(6-4-13)24-9-2-10-25(12-11-24)15-7-8-23-20-16(15)17(21)18(27-20)19(22)26/h3-8H,2,9-12,21H2,1H3,(H2,22,26).
What are the key properties of 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 381.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 69364612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).