5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

C23H29N3O2S2 — CID 145485676

IUPAC5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)s1
InChIInChI=1S/C23H29N3O2S2/c1-2-3-4-5-8-17-9-6-7-10-20(17)24-15-19-11-12-21(30-19)22(28)26-23-25-18(13-14-27)16-29-23/h6-7,9-12,16,24,27H,2-5,8,13-15H2,1H3,(H,25,26,28)
InChIKeyTWVXMOMAJLXIOI-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.73
Rot. Bonds12

About 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 145485676) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID145485676
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC Name5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)s1
InChIInChI=1S/C23H29N3O2S2/c1-2-3-4-5-8-17-9-6-7-10-20(17)24-15-19-11-12-21(30-19)22(28)26-23-25-18(13-14-27)16-29-23/h6-7,9-12,16,24,27H,2-5,8,13-15H2,1H3,(H,25,26,28)
InChIKeyTWVXMOMAJLXIOI-UHFFFAOYSA-N
XLogP5.73
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 24970324
CID 24970324
CID 25099235
CID 25099235
CID 25099433
CID 25099433
CID 25099435
CID 25099435
CID 25121743
CID 25121743
CID 25121745
CID 25121745
CID 25122096
CID 25122096
CID 25122467
CID 25122467
CID 145485632
CID 145485632
CID 145485656
CID 145485656
CID 145485772
CID 145485772
CID 145485790
CID 145485790

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 145485676) is 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)s1.
What is the InChIKey of 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is TWVXMOMAJLXIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-2-3-4-5-8-17-9-6-7-10-20(17)24-15-19-11-12-21(30-19)22(28)26-23-25-18(13-14-27)16-29-23/h6-7,9-12,16,24,27H,2-5,8,13-15H2,1H3,(H,25,26,28).
What are the key properties of 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 443.64 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hexylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 145485676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).