5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide

C25H25ClN4O2S — CID 11511347

IUPAC5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
SMILESCN1CCC(N(C)c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)s4)ccc3o2)CC1
InChIInChI=1S/C25H25ClN4O2S/c1-29-13-11-19(12-14-29)30(2)25-28-20-15-18(7-8-21(20)32-25)27-24(31)23-10-9-22(33-23)16-3-5-17(26)6-4-16/h3-10,15,19H,11-14H2,1-2H3,(H,27,31)
InChIKeyZZVWDOFDAVXTIS-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.99
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide (PubChem CID 11511347) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
PubChem CID11511347
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
SMILESCN1CCC(N(C)c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)s4)ccc3o2)CC1
InChIInChI=1S/C25H25ClN4O2S/c1-29-13-11-19(12-14-29)30(2)25-28-20-15-18(7-8-21(20)32-25)27-24(31)23-10-9-22(33-23)16-3-5-17(26)6-4-16/h3-10,15,19H,11-14H2,1-2H3,(H,27,31)
InChIKeyZZVWDOFDAVXTIS-UHFFFAOYSA-N
XLogP5.99
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3095801
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CID 3013324
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide (CID 11511347) is 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide is CN1CCC(N(C)c2nc3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)s4)ccc3o2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide?
The InChIKey is ZZVWDOFDAVXTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-29-13-11-19(12-14-29)30(2)25-28-20-15-18(7-8-21(20)32-25)27-24(31)23-10-9-22(33-23)16-3-5-17(26)6-4-16/h3-10,15,19H,11-14H2,1-2H3,(H,27,31).
What are the key properties of 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide?
5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11511347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).