N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

C29H32N4O2S — CID 174531215

IUPACN-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(/C=C/c2n[nH]c3ccccc23)cc1C(CCO)N1CCCCC1
InChIInChI=1S/C29H32N4O2S/c1-20-14-18-36-28(20)29(35)30-24-11-9-21(10-12-26-22-7-3-4-8-25(22)31-32-26)19-23(24)27(13-17-34)33-15-5-2-6-16-33/h3-4,7-12,14,18-19,27,34H,2,5-6,13,15-17H2,1H3,(H,30,35)(H,31,32)/b12-10+
InChIKeyRSEQNNGOIKVKLZ-ZRDIBKRKSA-N
MW500.67 g/mol
LogP6.26
Rot. Bonds8

About N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 174531215) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID174531215
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC NameN-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(/C=C/c2n[nH]c3ccccc23)cc1C(CCO)N1CCCCC1
InChIInChI=1S/C29H32N4O2S/c1-20-14-18-36-28(20)29(35)30-24-11-9-21(10-12-26-22-7-3-4-8-25(22)31-32-26)19-23(24)27(13-17-34)33-15-5-2-6-16-33/h3-4,7-12,14,18-19,27,34H,2,5-6,13,15-17H2,1H3,(H,30,35)(H,31,32)/b12-10+
InChIKeyRSEQNNGOIKVKLZ-ZRDIBKRKSA-N
XLogP6.26
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 174531215) is N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(/C=C/c2n[nH]c3ccccc23)cc1C(CCO)N1CCCCC1.
What is the InChIKey of N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is RSEQNNGOIKVKLZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-20-14-18-36-28(20)29(35)30-24-11-9-21(10-12-26-22-7-3-4-8-25(22)31-32-26)19-23(24)27(13-17-34)33-15-5-2-6-16-33/h3-4,7-12,14,18-19,27,34H,2,5-6,13,15-17H2,1H3,(H,30,35)(H,31,32)/b12-10+.
What are the key properties of N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 500.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 174531215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).