N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide

C30H27N5O3S — CID 67113135

IUPACN-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCCC(O)C2)cc1
InChIInChI=1S/C30H27N5O3S/c36-26-3-1-15-34(19-26)24-10-5-20(6-11-24)29(37)33-23-9-14-27-21(17-23)18-31-35(27)25-12-7-22(8-13-25)32-30(38)28-4-2-16-39-28/h2,4-14,16-18,26,36H,1,3,15,19H2,(H,32,38)(H,33,37)
InChIKeyVYXSPMPMUVLMOB-UHFFFAOYSA-N
MW537.65 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67113135) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID67113135
Molecular FormulaC30H27N5O3S
Molecular Weight537.65 g/mol
Exact Mass537.18
IUPAC NameN-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCCC(O)C2)cc1
InChIInChI=1S/C30H27N5O3S/c36-26-3-1-15-34(19-26)24-10-5-20(6-11-24)29(37)33-23-9-14-27-21(17-23)18-31-35(27)25-12-7-22(8-13-25)32-30(38)28-4-2-16-39-28/h2,4-14,16-18,26,36H,1,3,15,19H2,(H,32,38)(H,33,37)
InChIKeyVYXSPMPMUVLMOB-UHFFFAOYSA-N
XLogP5.55
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (CID 67113135) is N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCCC(O)C2)cc1.
What is the InChIKey of N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is VYXSPMPMUVLMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c36-26-3-1-15-34(19-26)24-10-5-20(6-11-24)29(37)33-23-9-14-27-21(17-23)18-31-35(27)25-12-7-22(8-13-25)32-30(38)28-4-2-16-39-28/h2,4-14,16-18,26,36H,1,3,15,19H2,(H,32,38)(H,33,37).
What are the key properties of N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[[4-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 5.55, 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-(3-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67113135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).