6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H27N5O2S — CID 90155293

IUPAC6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCC(C)(C)O
InChIInChI=1S/C21H27N5O2S/c1-13(2)25-17-10-19(26-14-5-6-16-18(9-14)29-12-24-16)23-11-15(17)20(27)22-8-7-21(3,4)28/h5-6,9-13,28H,7-8H2,1-4H3,(H,22,27)(H2,23,25,26)
InChIKeyNHLXRGNIXZDNBK-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.15
Rot. Bonds8

About 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90155293) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90155293
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCC(C)(C)O
InChIInChI=1S/C21H27N5O2S/c1-13(2)25-17-10-19(26-14-5-6-16-18(9-14)29-12-24-16)23-11-15(17)20(27)22-8-7-21(3,4)28/h5-6,9-13,28H,7-8H2,1-4H3,(H,22,27)(H2,23,25,26)
InChIKeyNHLXRGNIXZDNBK-UHFFFAOYSA-N
XLogP4.15
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90155293) is 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCC(C)(C)O.
What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is NHLXRGNIXZDNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13(2)25-17-10-19(26-14-5-6-16-18(9-14)29-12-24-16)23-11-15(17)20(27)22-8-7-21(3,4)28/h5-6,9-13,28H,7-8H2,1-4H3,(H,22,27)(H2,23,25,26).
What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-ylamino)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).