4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide

C17H18N6O2S3 — CID 659537

IUPAC4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3nccs3)nc2N)cc1
InChIInChI=1S/C17H18N6O2S3/c1-23(2)11-5-3-10(4-6-11)20-15(25)13-14(18)22-17(28-13)27-9-12(24)21-16-19-7-8-26-16/h3-8H,9,18H2,1-2H3,(H,20,25)(H,19,21,24)
InChIKeyOSNMDXUIZDERCQ-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.23
Rot. Bonds7

About 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide

4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide (PubChem CID 659537) has the molecular formula C17H18N6O2S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide
PubChem CID659537
Molecular FormulaC17H18N6O2S3
Molecular Weight434.57 g/mol
Exact Mass434.07
IUPAC Name4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3nccs3)nc2N)cc1
InChIInChI=1S/C17H18N6O2S3/c1-23(2)11-5-3-10(4-6-11)20-15(25)13-14(18)22-17(28-13)27-9-12(24)21-16-19-7-8-26-16/h3-8H,9,18H2,1-2H3,(H,20,25)(H,19,21,24)
InChIKeyOSNMDXUIZDERCQ-UHFFFAOYSA-N
XLogP3.23
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide (CID 659537) is 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide is CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3nccs3)nc2N)cc1.
What is the InChIKey of 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide?
The InChIKey is OSNMDXUIZDERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S3/c1-23(2)11-5-3-10(4-6-11)20-15(25)13-14(18)22-17(28-13)27-9-12(24)21-16-19-7-8-26-16/h3-8H,9,18H2,1-2H3,(H,20,25)(H,19,21,24).
What are the key properties of 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide?
4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(dimethylamino)phenyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 659537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).