N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

C23H25N5O2S — CID 78849662

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)Nc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C23H25N5O2S/c1-27-13-15-28(16-14-27)19-9-7-18(8-10-19)24-22(29)20-11-12-21(31-20)26-23(30)25-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,24,29)(H2,25,26,30)
InChIKeySHDHOTKQUQFGBW-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.40
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (PubChem CID 78849662) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
PubChem CID78849662
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)Nc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C23H25N5O2S/c1-27-13-15-28(16-14-27)19-9-7-18(8-10-19)24-22(29)20-11-12-21(31-20)26-23(30)25-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,24,29)(H2,25,26,30)
InChIKeySHDHOTKQUQFGBW-UHFFFAOYSA-N
XLogP4.40
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
CID 78849231
5-acetamido-N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 17488532
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenylurea
CID 41430695
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (CID 78849662) is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)Nc4ccccc4)s3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The InChIKey is SHDHOTKQUQFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-27-13-15-28(16-14-27)19-9-7-18(8-10-19)24-22(29)20-11-12-21(31-20)26-23(30)25-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,24,29)(H2,25,26,30).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 78849662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).