N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide

C25H35N3O2S — CID 93128884

IUPACN-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@@H](C)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C25H35N3O2S/c1-17(2)18(3)28(25(30)23-11-8-14-31-23)16-20-15-21(12-13-22(20)27(4)5)26-24(29)19-9-6-7-10-19/h8,11-15,17-19H,6-7,9-10,16H2,1-5H3,(H,26,29)/t18-/m1/s1
InChIKeyXPCPOEGYSWOZFH-GOSISDBHSA-N
MW441.64 g/mol
LogP5.63
Rot. Bonds8

About N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide

N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide (PubChem CID 93128884) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
PubChem CID93128884
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC NameN-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@@H](C)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C25H35N3O2S/c1-17(2)18(3)28(25(30)23-11-8-14-31-23)16-20-15-21(12-13-22(20)27(4)5)26-24(29)19-9-6-7-10-19/h8,11-15,17-19H,6-7,9-10,16H2,1-5H3,(H,26,29)/t18-/m1/s1
InChIKeyXPCPOEGYSWOZFH-GOSISDBHSA-N
XLogP5.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419
N-[4-(dimethylamino)-3-[[[(1R)-1-phenylethyl]-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129397
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947
N-butan-2-yl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817281
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide (CID 93128884) is N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide is CC(C)[C@@H](C)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide?
The InChIKey is XPCPOEGYSWOZFH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-17(2)18(3)28(25(30)23-11-8-14-31-23)16-20-15-21(12-13-22(20)27(4)5)26-24(29)19-9-6-7-10-19/h8,11-15,17-19H,6-7,9-10,16H2,1-5H3,(H,26,29)/t18-/m1/s1.
What are the key properties of N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide?
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide has a molecular weight of 441.64 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93128884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).