4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide

C23H27N5O2S — CID 165087988

IUPAC4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(C)=O)c(N)c34)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C23H27N5O2S/c1-15(29)21-20(24)19-18(9-10-25-22(19)31-21)28-12-4-11-27(13-14-28)17-7-5-16(6-8-17)23(30)26(2)3/h5-10H,4,11-14,24H2,1-3H3/i2D3,3D3
InChIKeyWFHKAROIPJNIGT-XERRXZQWSA-N
MW443.61 g/mol
LogP3.50
Rot. Bonds6

About 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide

4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide (PubChem CID 165087988) has the molecular formula C23H27N5O2S and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide
PubChem CID165087988
Molecular FormulaC23H27N5O2S
Molecular Weight443.61 g/mol
Exact Mass443.23
IUPAC Name4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(C)=O)c(N)c34)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C23H27N5O2S/c1-15(29)21-20(24)19-18(9-10-25-22(19)31-21)28-12-4-11-27(13-14-28)17-7-5-16(6-8-17)23(30)26(2)3/h5-10H,4,11-14,24H2,1-3H3/i2D3,3D3
InChIKeyWFHKAROIPJNIGT-XERRXZQWSA-N
XLogP3.50
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide?
The IUPAC name of 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide (CID 165087988) is 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(C)=O)c(N)c34)CC2)cc1)C([2H])([2H])[2H].
What is the InChIKey of 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide?
The InChIKey is WFHKAROIPJNIGT-XERRXZQWSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15(29)21-20(24)19-18(9-10-25-22(19)31-21)28-12-4-11-27(13-14-28)17-7-5-16(6-8-17)23(30)26(2)3/h5-10H,4,11-14,24H2,1-3H3/i2D3,3D3.
What are the key properties of 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide?
4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide has a molecular weight of 443.61 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide is sourced from PubChem (CID 165087988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).