N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine

C21H22N4S2 — CID 147630916

IUPACN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C
InChIInChI=1S/C21H22N4S2/c1-3-25-9-7-15(13(25)2)20-11-16-17(6-8-22-21(16)27-20)24-14-4-5-19-18(10-14)23-12-26-19/h4-6,8,10-13,15H,3,7,9H2,1-2H3,(H,22,24)
InChIKeyGFRUXJKLDMGQKF-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.85
Rot. Bonds4

About N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 147630916) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID147630916
Molecular FormulaC21H22N4S2
Molecular Weight394.57 g/mol
Exact Mass394.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C
InChIInChI=1S/C21H22N4S2/c1-3-25-9-7-15(13(25)2)20-11-16-17(6-8-22-21(16)27-20)24-14-4-5-19-18(10-14)23-12-26-19/h4-6,8,10-13,15H,3,7,9H2,1-2H3,(H,22,24)
InChIKeyGFRUXJKLDMGQKF-UHFFFAOYSA-N
XLogP5.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.85
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-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine (CID 147630916) is N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine is CCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is GFRUXJKLDMGQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-3-25-9-7-15(13(25)2)20-11-16-17(6-8-22-21(16)27-20)24-14-4-5-19-18(10-14)23-12-26-19/h4-6,8,10-13,15H,3,7,9H2,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 394.57 g/mol, XLogP of 5.85, 4 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-ethyl-2-methylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147630916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).