N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine

C23H23N5S — CID 90121685

IUPACN-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESCC1CCCN1Cc1ccnc(Nc2nc3ccc(-c4ccncc4)cc3s2)c1
InChIInChI=1S/C23H23N5S/c1-16-3-2-12-28(16)15-17-6-11-25-22(13-17)27-23-26-20-5-4-19(14-21(20)29-23)18-7-9-24-10-8-18/h4-11,13-14,16H,2-3,12,15H2,1H3,(H,25,26,27)
InChIKeyHJYCLAHJUSXIEG-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.48
Rot. Bonds5

About N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine

N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine (PubChem CID 90121685) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine
PubChem CID90121685
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC NameN-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESCC1CCCN1Cc1ccnc(Nc2nc3ccc(-c4ccncc4)cc3s2)c1
InChIInChI=1S/C23H23N5S/c1-16-3-2-12-28(16)15-17-6-11-25-22(13-17)27-23-26-20-5-4-19(14-21(20)29-23)18-7-9-24-10-8-18/h4-11,13-14,16H,2-3,12,15H2,1H3,(H,25,26,27)
InChIKeyHJYCLAHJUSXIEG-UHFFFAOYSA-N
XLogP5.48
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine (CID 90121685) is N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine is CC1CCCN1Cc1ccnc(Nc2nc3ccc(-c4ccncc4)cc3s2)c1.
What is the InChIKey of N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The InChIKey is HJYCLAHJUSXIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c1-16-3-2-12-28(16)15-17-6-11-25-22(13-17)27-23-26-20-5-4-19(14-21(20)29-23)18-7-9-24-10-8-18/h4-11,13-14,16H,2-3,12,15H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine?
N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine has a molecular weight of 401.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 90121685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).