N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine

C21H20N4S2 — CID 146753275

IUPACN-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCN1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1
InChIInChI=1S/C21H20N4S2/c1-25-9-2-3-14(7-10-25)20-12-16-17(6-8-22-21(16)27-20)24-15-4-5-19-18(11-15)23-13-26-19/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,22,24)
InChIKeyRNUXXQZCBBFQBJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.76
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 146753275) has the molecular formula C21H20N4S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID146753275
Molecular FormulaC21H20N4S2
Molecular Weight392.55 g/mol
Exact Mass392.11
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCN1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1
InChIInChI=1S/C21H20N4S2/c1-25-9-2-3-14(7-10-25)20-12-16-17(6-8-22-21(16)27-20)24-15-4-5-19-18(11-15)23-13-26-19/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,22,24)
InChIKeyRNUXXQZCBBFQBJ-UHFFFAOYSA-N
XLogP5.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine (CID 146753275) is N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine is CN1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is RNUXXQZCBBFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S2/c1-25-9-2-3-14(7-10-25)20-12-16-17(6-8-22-21(16)27-20)24-15-4-5-19-18(11-15)23-13-26-19/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 392.55 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-(1-methyl-2,3,6,7-tetrahydroazepin-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 146753275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).