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

C28H25N5O3S — CID 67112993

IUPACN-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2ncc3cc(NC(=O)c4cccs4)ccc32)cc1)c1ccc(NCCCO)cc1
InChIInChI=1S/C28H25N5O3S/c34-15-2-14-29-21-6-4-19(5-7-21)27(35)31-22-8-11-24(12-9-22)33-25-13-10-23(17-20(25)18-30-33)32-28(36)26-3-1-16-37-26/h1,3-13,16-18,29,34H,2,14-15H2,(H,31,35)(H,32,36)
InChIKeyHIVRVZBLIAVNFH-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.39
Rot. Bonds9

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

N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide (PubChem CID 67112993) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
PubChem CID67112993
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC NameN-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2ncc3cc(NC(=O)c4cccs4)ccc32)cc1)c1ccc(NCCCO)cc1
InChIInChI=1S/C28H25N5O3S/c34-15-2-14-29-21-6-4-19(5-7-21)27(35)31-22-8-11-24(12-9-22)33-25-13-10-23(17-20(25)18-30-33)32-28(36)26-3-1-16-37-26/h1,3-13,16-18,29,34H,2,14-15H2,(H,31,35)(H,32,36)
InChIKeyHIVRVZBLIAVNFH-UHFFFAOYSA-N
XLogP5.39
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide (CID 67112993) is N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide is O=C(Nc1ccc(-n2ncc3cc(NC(=O)c4cccs4)ccc32)cc1)c1ccc(NCCCO)cc1.
What is the InChIKey of N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?
The InChIKey is HIVRVZBLIAVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c34-15-2-14-29-21-6-4-19(5-7-21)27(35)31-22-8-11-24(12-9-22)33-25-13-10-23(17-20(25)18-30-33)32-28(36)26-3-1-16-37-26/h1,3-13,16-18,29,34H,2,14-15H2,(H,31,35)(H,32,36).
What are the key properties of N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?
N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-(3-hydroxypropylamino)benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67112993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).