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

C20H18N4S2 — CID 147380397

IUPACN-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESC1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1
InChIInChI=1S/C20H18N4S2/c1-2-13(5-8-21-7-1)19-11-15-16(6-9-22-20(15)26-19)24-14-3-4-18-17(10-14)23-12-25-18/h2-4,6,9-12,21H,1,5,7-8H2,(H,22,24)
InChIKeyDKVZLFQFSZQJCN-UHFFFAOYSA-N
MW378.53 g/mol
LogP5.42
Rot. Bonds3

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

N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 147380397) has the molecular formula C20H18N4S2 and a molecular weight of 378.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID147380397
Molecular FormulaC20H18N4S2
Molecular Weight378.53 g/mol
Exact Mass378.10
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESC1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1
InChIInChI=1S/C20H18N4S2/c1-2-13(5-8-21-7-1)19-11-15-16(6-9-22-20(15)26-19)24-14-3-4-18-17(10-14)23-12-25-18/h2-4,6,9-12,21H,1,5,7-8H2,(H,22,24)
InChIKeyDKVZLFQFSZQJCN-UHFFFAOYSA-N
XLogP5.42
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine (CID 147380397) is N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine is C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is DKVZLFQFSZQJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S2/c1-2-13(5-8-21-7-1)19-11-15-16(6-9-22-20(15)26-19)24-14-3-4-18-17(10-14)23-12-25-18/h2-4,6,9-12,21H,1,5,7-8H2,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 378.53 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147380397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).