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

C22H24N4S2 — CID 149249921

IUPACN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1(C)C
InChIInChI=1S/C22H24N4S2/c1-4-26-10-8-16(22(26,2)3)20-12-15-17(7-9-23-21(15)28-20)25-14-5-6-19-18(11-14)24-13-27-19/h5-7,9,11-13,16H,4,8,10H2,1-3H3,(H,23,25)
InChIKeyXNVSUMBUHJLUTA-UHFFFAOYSA-N
MW408.60 g/mol
LogP6.24
Rot. Bonds4

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

N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 149249921) has the molecular formula C22H24N4S2 and a molecular weight of 408.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID149249921
Molecular FormulaC22H24N4S2
Molecular Weight408.60 g/mol
Exact Mass408.14
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1(C)C
InChIInChI=1S/C22H24N4S2/c1-4-26-10-8-16(22(26,2)3)20-12-15-17(7-9-23-21(15)28-20)25-14-5-6-19-18(11-14)24-13-27-19/h5-7,9,11-13,16H,4,8,10H2,1-3H3,(H,23,25)
InChIKeyXNVSUMBUHJLUTA-UHFFFAOYSA-N
XLogP6.24
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 56.24
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-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine (CID 149249921) is N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine is CCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1(C)C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is XNVSUMBUHJLUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S2/c1-4-26-10-8-16(22(26,2)3)20-12-15-17(7-9-23-21(15)28-20)25-14-5-6-19-18(11-14)24-13-27-19/h5-7,9,11-13,16H,4,8,10H2,1-3H3,(H,23,25).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 408.60 g/mol, XLogP of 6.24, 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-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149249921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).