N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide

C29H27N3O4S — CID 157041395

IUPACN-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1)c1cccs1
InChIInChI=1S/C29H27N3O4S/c33-28(30-22-8-11-24(12-9-22)36-20-21-5-2-1-3-6-21)25-19-23(31-29(34)27-7-4-18-37-27)10-13-26(25)32-14-16-35-17-15-32/h1-13,18-19H,14-17,20H2,(H,30,33)(H,31,34)
InChIKeyMBYCMHDQMGUMOG-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.67
Rot. Bonds8

About N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 157041395) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID157041395
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC NameN-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1)c1cccs1
InChIInChI=1S/C29H27N3O4S/c33-28(30-22-8-11-24(12-9-22)36-20-21-5-2-1-3-6-21)25-19-23(31-29(34)27-7-4-18-37-27)10-13-26(25)32-14-16-35-17-15-32/h1-13,18-19H,14-17,20H2,(H,30,33)(H,31,34)
InChIKeyMBYCMHDQMGUMOG-UHFFFAOYSA-N
XLogP5.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-yl-5-(thiophene-2-carbonylamino)benzoic acid
CID 783853
2-morpholin-4-yl-5-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4727902
N-[4-(4-methylpiperidin-1-yl)-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42751350
N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42752944
molecular hydrogen;N-(4-phenylmethoxyphenyl)morpholine-4-carboxamide
CID 143052664
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 3520444
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
methyl 2-morpholin-4-yl-5-[(2-phenylacetyl)amino]benzoate
CID 7328433
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 5402013
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
2-methoxy-5-morpholin-4-ylsulfonyl-N-(4-phenylmethoxyphenyl)benzamide
CID 27843834
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329

Frequently Asked Questions

What is the IUPAC name of N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 157041395) is N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1)c1cccs1.
What is the InChIKey of N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is MBYCMHDQMGUMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c33-28(30-22-8-11-24(12-9-22)36-20-21-5-2-1-3-6-21)25-19-23(31-29(34)27-7-4-18-37-27)10-13-26(25)32-14-16-35-17-15-32/h1-13,18-19H,14-17,20H2,(H,30,33)(H,31,34).
What are the key properties of N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-morpholin-4-yl-3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 157041395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).