4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide

C18H20N6O2S2 — CID 11502568

IUPAC4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide
SMILESCC(=O)c1csc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)n1
InChIInChI=1S/C18H20N6O2S2/c1-10(25)11-9-27-18(22-11)24-6-2-5-23(7-8-24)12-3-4-21-17-13(12)14(19)15(28-17)16(20)26/h3-4,9H,2,5-8,19H2,1H3,(H2,20,26)
InChIKeyIEHGHPBXEDARCU-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.35
Rot. Bonds4

About 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide

4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11502568) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide
PubChem CID11502568
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide
SMILESCC(=O)c1csc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)n1
InChIInChI=1S/C18H20N6O2S2/c1-10(25)11-9-27-18(22-11)24-6-2-5-23(7-8-24)12-3-4-21-17-13(12)14(19)15(28-17)16(20)26/h3-4,9H,2,5-8,19H2,1H3,(H2,20,26)
InChIKeyIEHGHPBXEDARCU-UHFFFAOYSA-N
XLogP2.35
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide (CID 11502568) is 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide is CC(=O)c1csc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)n1.
What is the InChIKey of 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is IEHGHPBXEDARCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-10(25)11-9-27-18(22-11)24-6-2-5-23(7-8-24)12-3-4-21-17-13(12)14(19)15(28-17)16(20)26/h3-4,9H,2,5-8,19H2,1H3,(H2,20,26).
What are the key properties of 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide?
4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-aminothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11502568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).