N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide

C29H27N5O2S — CID 67114203

IUPACN-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)CC5)cc4)ccc32)cc1)c1cccs1
InChIInChI=1S/C29H27N5O2S/c35-26-13-15-33(16-14-26)24-8-3-21(4-9-24)31-23-7-12-27-20(18-23)19-30-34(27)25-10-5-22(6-11-25)32-29(36)28-2-1-17-37-28/h1-12,17-19,26,31,35H,13-16H2,(H,32,36)
InChIKeyYSPJUCKCPHSAAK-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.04
Rot. Bonds6

About N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67114203) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID67114203
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC NameN-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)CC5)cc4)ccc32)cc1)c1cccs1
InChIInChI=1S/C29H27N5O2S/c35-26-13-15-33(16-14-26)24-8-3-21(4-9-24)31-23-7-12-27-20(18-23)19-30-34(27)25-10-5-22(6-11-25)32-29(36)28-2-1-17-37-28/h1-12,17-19,26,31,35H,13-16H2,(H,32,36)
InChIKeyYSPJUCKCPHSAAK-UHFFFAOYSA-N
XLogP6.04
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide (CID 67114203) is N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)CC5)cc4)ccc32)cc1)c1cccs1.
What is the InChIKey of N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is YSPJUCKCPHSAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c35-26-13-15-33(16-14-26)24-8-3-21(4-9-24)31-23-7-12-27-20(18-23)19-30-34(27)25-10-5-22(6-11-25)32-29(36)28-2-1-17-37-28/h1-12,17-19,26,31,35H,13-16H2,(H,32,36).
What are the key properties of N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67114203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).