5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

C22H23N5O3S — CID 118061310

IUPAC5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)C#CCCCNCCO
InChIInChI=1S/C22H23N5O3S/c23-20(30)19-21(26-18(29)8-2-1-5-11-24-12-13-28)31-22(27-19)25-17-10-9-15-6-3-4-7-16(15)14-17/h3-4,6-7,9-10,14,24,28H,1,5,11-13H2,(H2,23,30)(H,25,27)(H,26,29)
InChIKeyZULOYTPCXKXMCK-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.44
Rot. Bonds9

About 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 118061310) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID118061310
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)C#CCCCNCCO
InChIInChI=1S/C22H23N5O3S/c23-20(30)19-21(26-18(29)8-2-1-5-11-24-12-13-28)31-22(27-19)25-17-10-9-15-6-3-4-7-16(15)14-17/h3-4,6-7,9-10,14,24,28H,1,5,11-13H2,(H2,23,30)(H,25,27)(H,26,29)
InChIKeyZULOYTPCXKXMCK-UHFFFAOYSA-N
XLogP2.44
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 118061310) is 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)C#CCCCNCCO.
What is the InChIKey of 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is ZULOYTPCXKXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c23-20(30)19-21(26-18(29)8-2-1-5-11-24-12-13-28)31-22(27-19)25-17-10-9-15-6-3-4-7-16(15)14-17/h3-4,6-7,9-10,14,24,28H,1,5,11-13H2,(H2,23,30)(H,25,27)(H,26,29).
What are the key properties of 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-hydroxyethylamino)hex-2-ynoylamino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).