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

C31H29N5O3S — CID 67113870

IUPACN-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C31H29N5O3S/c37-20-21-13-15-35(16-14-21)26-8-3-22(4-9-26)30(38)34-25-7-12-28-23(18-25)19-32-36(28)27-10-5-24(6-11-27)33-31(39)29-2-1-17-40-29/h1-12,17-19,21,37H,13-16,20H2,(H,33,39)(H,34,38)
InChIKeyIPVUVGYTPVJVOZ-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.80
Rot. Bonds7

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

N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67113870) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID67113870
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC NameN-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C31H29N5O3S/c37-20-21-13-15-35(16-14-21)26-8-3-22(4-9-26)30(38)34-25-7-12-28-23(18-25)19-32-36(28)27-10-5-24(6-11-27)33-31(39)29-2-1-17-40-29/h1-12,17-19,21,37H,13-16,20H2,(H,33,39)(H,34,38)
InChIKeyIPVUVGYTPVJVOZ-UHFFFAOYSA-N
XLogP5.80
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.80
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-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (CID 67113870) is N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is IPVUVGYTPVJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c37-20-21-13-15-35(16-14-21)26-8-3-22(4-9-26)30(38)34-25-7-12-28-23(18-25)19-32-36(28)27-10-5-24(6-11-27)33-31(39)29-2-1-17-40-29/h1-12,17-19,21,37H,13-16,20H2,(H,33,39)(H,34,38).
What are the key properties of N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 5.80, 7 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-(hydroxymethyl)piperidin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67113870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).