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

C24H28N6O3S — CID 11496671

IUPAC3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nccc(N3CCCN(c4ccc(C(=O)N5CCOCC5)cc4)CC3)c2c1N
InChIInChI=1S/C24H28N6O3S/c25-20-19-18(6-7-27-23(19)34-21(20)22(26)31)29-9-1-8-28(10-11-29)17-4-2-16(3-5-17)24(32)30-12-14-33-15-13-30/h2-7H,1,8-15,25H2,(H2,26,31)
InChIKeyJODVBKUNAOUPLU-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.17
Rot. Bonds4

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

3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11496671) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID11496671
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nccc(N3CCCN(c4ccc(C(=O)N5CCOCC5)cc4)CC3)c2c1N
InChIInChI=1S/C24H28N6O3S/c25-20-19-18(6-7-27-23(19)34-21(20)22(26)31)29-9-1-8-28(10-11-29)17-4-2-16(3-5-17)24(32)30-12-14-33-15-13-30/h2-7H,1,8-15,25H2,(H2,26,31)
InChIKeyJODVBKUNAOUPLU-UHFFFAOYSA-N
XLogP2.17
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 11496671) is 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nccc(N3CCCN(c4ccc(C(=O)N5CCOCC5)cc4)CC3)c2c1N.
What is the InChIKey of 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JODVBKUNAOUPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c25-20-19-18(6-7-27-23(19)34-21(20)22(26)31)29-9-1-8-28(10-11-29)17-4-2-16(3-5-17)24(32)30-12-14-33-15-13-30/h2-7H,1,8-15,25H2,(H2,26,31).
What are the key properties of 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11496671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).