N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide

C33H38N4O3S — CID 169272668

IUPACN-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cs3)CC2)cc1
InChIInChI=1S/C33H38N4O3S/c1-35(21-33-15-22-10-23(16-33)12-24(11-22)17-33)31(39)25-2-4-28(5-3-25)36-6-8-37(9-7-36)32(40)30-14-27(20-41-30)26-13-29(38)19-34-18-26/h2-5,13-14,18-20,22-24,38H,6-12,15-17,21H2,1H3
InChIKeyNSXHFQRRQQMXJI-UHFFFAOYSA-N
MW570.76 g/mol
LogP5.77
Rot. Bonds6

About N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide

N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 169272668) has the molecular formula C33H38N4O3S and a molecular weight of 570.76 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID169272668
Molecular FormulaC33H38N4O3S
Molecular Weight570.76 g/mol
Exact Mass570.27
IUPAC NameN-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cs3)CC2)cc1
InChIInChI=1S/C33H38N4O3S/c1-35(21-33-15-22-10-23(16-33)12-24(11-22)17-33)31(39)25-2-4-28(5-3-25)36-6-8-37(9-7-36)32(40)30-14-27(20-41-30)26-13-29(38)19-34-18-26/h2-5,13-14,18-20,22-24,38H,6-12,15-17,21H2,1H3
InChIKeyNSXHFQRRQQMXJI-UHFFFAOYSA-N
XLogP5.77
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
CID 169271615
N-(1-adamantylmethyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169273289
N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide
CID 169271973
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169271391
N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272358
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
N-(1-adamantylmethyl)-N-methyl-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112800397
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272272

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide (CID 169272668) is N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cs3)CC2)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is NSXHFQRRQQMXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3S/c1-35(21-33-15-22-10-23(16-33)12-24(11-22)17-33)31(39)25-2-4-28(5-3-25)36-6-8-37(9-7-36)32(40)30-14-27(20-41-30)26-13-29(38)19-34-18-26/h2-5,13-14,18-20,22-24,38H,6-12,15-17,21H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide?
N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 570.76 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 169272668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).