2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

C25H24N4O3S2 — CID 155311414

IUPAC2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESC#CCOc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCNCCO)nc4s3)cc2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-2-15-32-20-9-5-18(6-10-20)17-3-7-19(8-4-17)28-23(31)21-16-22-24(33-21)29-25(34-22)27-12-11-26-13-14-30/h1,3-10,16,26,30H,11-15H2,(H,27,29)(H,28,31)
InChIKeyPWHCZNJDDLUHSB-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.28
Rot. Bonds11

About 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 155311414) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID155311414
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESC#CCOc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCNCCO)nc4s3)cc2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-2-15-32-20-9-5-18(6-10-20)17-3-7-19(8-4-17)28-23(31)21-16-22-24(33-21)29-25(34-22)27-12-11-26-13-14-30/h1,3-10,16,26,30H,11-15H2,(H,27,29)(H,28,31)
InChIKeyPWHCZNJDDLUHSB-UHFFFAOYSA-N
XLogP4.28
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 155311414) is 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is C#CCOc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCNCCO)nc4s3)cc2)cc1.
What is the InChIKey of 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is PWHCZNJDDLUHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-2-15-32-20-9-5-18(6-10-20)17-3-7-19(8-4-17)28-23(31)21-16-22-24(33-21)29-25(34-22)27-12-11-26-13-14-30/h1,3-10,16,26,30H,11-15H2,(H,27,29)(H,28,31).
What are the key properties of 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylamino)ethylamino]-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 155311414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).