N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide

C33H42N4O3S — CID 44533403

IUPACN-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3ccsc3)cc2C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)CC(C)O1
InChIInChI=1S/C33H42N4O3S/c1-23-19-37(20-24(2)40-23)30-11-10-28(34-31(38)26-12-17-41-22-26)18-29(30)32(39)36-15-13-35(14-16-36)21-25-6-8-27(9-7-25)33(3,4)5/h6-12,17-18,22-24H,13-16,19-21H2,1-5H3,(H,34,38)
InChIKeyNMNPPJSWQFRRAM-UHFFFAOYSA-N
MW574.79 g/mol
LogP5.87
Rot. Bonds6

About N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide

N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide (PubChem CID 44533403) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide
PubChem CID44533403
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
IUPAC NameN-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3ccsc3)cc2C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)CC(C)O1
InChIInChI=1S/C33H42N4O3S/c1-23-19-37(20-24(2)40-23)30-11-10-28(34-31(38)26-12-17-41-22-26)18-29(30)32(39)36-15-13-35(14-16-36)21-25-6-8-27(9-7-25)33(3,4)5/h6-12,17-18,22-24H,13-16,19-21H2,1-5H3,(H,34,38)
InChIKeyNMNPPJSWQFRRAM-UHFFFAOYSA-N
XLogP5.87
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide (CID 44533403) is N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide is CC1CN(c2ccc(NC(=O)c3ccsc3)cc2C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)CC(C)O1.
What is the InChIKey of N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is NMNPPJSWQFRRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-23-19-37(20-24(2)40-23)30-11-10-28(34-31(38)26-12-17-41-22-26)18-29(30)32(39)36-15-13-35(14-16-36)21-25-6-8-27(9-7-25)33(3,4)5/h6-12,17-18,22-24H,13-16,19-21H2,1-5H3,(H,34,38).
What are the key properties of N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide?
N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 574.79 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-4-(2,6-dimethylmorpholin-4-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 44533403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).