6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide

C26H28FN5O3S — CID 90155216

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
SMILESCOc1ccc(CNc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C26H28FN5O3S/c1-26(2,34)23(27)14-30-25(33)19-13-29-24(32-17-6-9-20-22(10-17)36-15-31-20)11-21(19)28-12-16-4-7-18(35-3)8-5-16/h4-11,13,15,23,34H,12,14H2,1-3H3,(H,30,33)(H2,28,29,32)/t23-/m1/s1
InChIKeySWFFXYISPJSMTR-HSZRJFAPSA-N
MW509.61 g/mol
LogP4.89
Rot. Bonds10

About 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide (PubChem CID 90155216) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
PubChem CID90155216
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
SMILESCOc1ccc(CNc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C26H28FN5O3S/c1-26(2,34)23(27)14-30-25(33)19-13-29-24(32-17-6-9-20-22(10-17)36-15-31-20)11-21(19)28-12-16-4-7-18(35-3)8-5-16/h4-11,13,15,23,34H,12,14H2,1-3H3,(H,30,33)(H2,28,29,32)/t23-/m1/s1
InChIKeySWFFXYISPJSMTR-HSZRJFAPSA-N
XLogP4.89
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide (CID 90155216) is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide is COc1ccc(CNc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is SWFFXYISPJSMTR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-26(2,34)23(27)14-30-25(33)19-13-29-24(32-17-6-9-20-22(10-17)36-15-31-20)11-21(19)28-12-16-4-7-18(35-3)8-5-16/h4-11,13,15,23,34H,12,14H2,1-3H3,(H,30,33)(H2,28,29,32)/t23-/m1/s1.
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 90155216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).