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

C33H30N6O3S — CID 67113281

IUPACN-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C33H30N6O3S/c40-31(22-5-10-27(11-6-22)37-15-17-38(18-16-37)33(42)23-3-4-23)36-26-9-14-29-24(20-26)21-34-39(29)28-12-7-25(8-13-28)35-32(41)30-2-1-19-43-30/h1-2,5-14,19-21,23H,3-4,15-18H2,(H,35,41)(H,36,40)
InChIKeyKVGYXPAUGITICI-UHFFFAOYSA-N
MW590.71 g/mol
LogP5.65
Rot. Bonds7

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

N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67113281) has the molecular formula C33H30N6O3S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID67113281
Molecular FormulaC33H30N6O3S
Molecular Weight590.71 g/mol
Exact Mass590.21
IUPAC NameN-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C33H30N6O3S/c40-31(22-5-10-27(11-6-22)37-15-17-38(18-16-37)33(42)23-3-4-23)36-26-9-14-29-24(20-26)21-34-39(29)28-12-7-25(8-13-28)35-32(41)30-2-1-19-43-30/h1-2,5-14,19-21,23H,3-4,15-18H2,(H,35,41)(H,36,40)
InChIKeyKVGYXPAUGITICI-UHFFFAOYSA-N
XLogP5.65
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
CID 67113207
N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide
CID 67687012
N-[4-[5-[[4-(dimethylamino)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
CID 71040947
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]pyridine-4-carboxamide
CID 67114039
N-[4-(5-hydroxyindazol-1-yl)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67113330
N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]pyridazine-4-carboxamide
CID 67113553
4-(4-hydroxypiperidin-1-yl)-N-[1-(4-indol-1-ylphenyl)indazol-5-yl]benzamide
CID 141334501
N-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-5-yl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67113684
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
N-[1-[4-(3-cyclopropylpropanoyl)phenyl]indazol-5-yl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 147606537
N-[1-[4-(cyclopropanecarbonylamino)phenyl]indazol-5-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 67686823
4-(4-hydroxypiperidin-1-yl)-N-[1-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]indazol-5-yl]benzamide
CID 67112996

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (CID 67113281) is N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is KVGYXPAUGITICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O3S/c40-31(22-5-10-27(11-6-22)37-15-17-38(18-16-37)33(42)23-3-4-23)36-26-9-14-29-24(20-26)21-34-39(29)28-12-7-25(8-13-28)35-32(41)30-2-1-19-43-30/h1-2,5-14,19-21,23H,3-4,15-18H2,(H,35,41)(H,36,40).
What are the key properties of N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 590.71 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67113281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).