2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

C26H27ClN4O2S2 — CID 118618456

IUPAC2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc4sc(NCCOc5ccc(Cl)cc5)nc4s3)cc2)CC1
InChIInChI=1S/C26H27ClN4O2S2/c1-17-10-13-31(14-11-17)20-6-4-19(5-7-20)29-24(32)22-16-23-25(34-22)30-26(35-23)28-12-15-33-21-8-2-18(27)3-9-21/h2-9,16-17H,10-15H2,1H3,(H,28,30)(H,29,32)
InChIKeyIJCNWTPIAKKYFQ-UHFFFAOYSA-N
MW527.12 g/mol
LogP6.99
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618456) has the molecular formula C26H27ClN4O2S2 and a molecular weight of 527.12 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618456
Molecular FormulaC26H27ClN4O2S2
Molecular Weight527.12 g/mol
Exact Mass526.13
IUPAC Name2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc4sc(NCCOc5ccc(Cl)cc5)nc4s3)cc2)CC1
InChIInChI=1S/C26H27ClN4O2S2/c1-17-10-13-31(14-11-17)20-6-4-19(5-7-20)29-24(32)22-16-23-25(34-22)30-26(35-23)28-12-15-33-21-8-2-18(27)3-9-21/h2-9,16-17H,10-15H2,1H3,(H,28,30)(H,29,32)
InChIKeyIJCNWTPIAKKYFQ-UHFFFAOYSA-N
XLogP6.99
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.12
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 118618386
CID 118618386
CID 118618399
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CID 118618662
CID 118618662
CID 118618757
CID 118618757
CID 118618616
CID 118618616
CID 118618634
CID 118618634
CID 118618719
CID 118618719
CID 118618833
CID 118618833
CID 140783690
CID 140783690
CID 140783696
CID 140783696
CID 155310942
CID 155310942
CID 47034276
CID 47034276

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618456) is 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is CC1CCN(c2ccc(NC(=O)c3cc4sc(NCCOc5ccc(Cl)cc5)nc4s3)cc2)CC1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is IJCNWTPIAKKYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S2/c1-17-10-13-31(14-11-17)20-6-4-19(5-7-20)29-24(32)22-16-23-25(34-22)30-26(35-23)28-12-15-33-21-8-2-18(27)3-9-21/h2-9,16-17H,10-15H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 527.12 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).