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

C23H27N5S2 — CID 149378152

IUPAC2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCCN
InChIInChI=1S/C23H27N5S2/c1-15-17(4-2-10-28(15)11-3-8-24)22-13-18-19(7-9-25-23(18)30-22)27-16-5-6-21-20(12-16)26-14-29-21/h5-7,9,12-15,17H,2-4,8,10-11,24H2,1H3,(H,25,27)
InChIKeyYLCWKWMEPLJDPG-UHFFFAOYSA-N
MW437.64 g/mol
LogP5.57
Rot. Bonds6

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

2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 149378152) has the molecular formula C23H27N5S2 and a molecular weight of 437.64 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID149378152
Molecular FormulaC23H27N5S2
Molecular Weight437.64 g/mol
Exact Mass437.17
IUPAC Name2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCCN
InChIInChI=1S/C23H27N5S2/c1-15-17(4-2-10-28(15)11-3-8-24)22-13-18-19(7-9-25-23(18)30-22)27-16-5-6-21-20(12-16)26-14-29-21/h5-7,9,12-15,17H,2-4,8,10-11,24H2,1H3,(H,25,27)
InChIKeyYLCWKWMEPLJDPG-UHFFFAOYSA-N
XLogP5.57
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.64
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (CID 149378152) is 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCCN.
What is the InChIKey of 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is YLCWKWMEPLJDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S2/c1-15-17(4-2-10-28(15)11-3-8-24)22-13-18-19(7-9-25-23(18)30-22)27-16-5-6-21-20(12-16)26-14-29-21/h5-7,9,12-15,17H,2-4,8,10-11,24H2,1H3,(H,25,27).
What are the key properties of 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 437.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropyl)-2-methylpiperidin-3-yl]-N-(1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149378152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).