N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C25H26N6O3S2 — CID 121251344

IUPACN-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc4ncsc4c3)n2)C(C)(C)C1
InChIInChI=1S/C25H26N6O3S2/c1-16-13-25(2,3)31(14-16)23-18(6-5-11-26-23)24(32)30-36(33,34)22-8-4-7-21(29-22)28-17-9-10-19-20(12-17)35-15-27-19/h4-12,15-16H,13-14H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyIVAWXNATFAGROF-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.57
Rot. Bonds6

About N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121251344) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121251344
Molecular FormulaC25H26N6O3S2
Molecular Weight522.66 g/mol
Exact Mass522.15
IUPAC NameN-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc4ncsc4c3)n2)C(C)(C)C1
InChIInChI=1S/C25H26N6O3S2/c1-16-13-25(2,3)31(14-16)23-18(6-5-11-26-23)24(32)30-36(33,34)22-8-4-7-21(29-22)28-17-9-10-19-20(12-17)35-15-27-19/h4-12,15-16H,13-14H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyIVAWXNATFAGROF-UHFFFAOYSA-N
XLogP4.57
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121251344) is N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc4ncsc4c3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is IVAWXNATFAGROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-16-13-25(2,3)31(14-16)23-18(6-5-11-26-23)24(32)30-36(33,34)22-8-4-7-21(29-22)28-17-9-10-19-20(12-17)35-15-27-19/h4-12,15-16H,13-14H2,1-3H3,(H,28,29)(H,30,32).
What are the key properties of N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 522.66 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3-benzothiazol-6-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121251344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).