5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

C26H31N3OS — CID 174237486

IUPAC5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NC(C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIInChI=1S/C26H31N3OS/c1-17-10-11-21(27)15-24(17)26(30)29-18(2)19-6-5-7-20(14-19)25-13-12-23(31-25)16-28-22-8-3-4-9-22/h5-7,10-15,18,22,28H,3-4,8-9,16,27H2,1-2H3,(H,29,30)
InChIKeyAXDZGQVONVRVOI-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.83
Rot. Bonds7

About 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 174237486) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID174237486
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NC(C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIInChI=1S/C26H31N3OS/c1-17-10-11-21(27)15-24(17)26(30)29-18(2)19-6-5-7-20(14-19)25-13-12-23(31-25)16-28-22-8-3-4-9-22/h5-7,10-15,18,22,28H,3-4,8-9,16,27H2,1-2H3,(H,29,30)
InChIKeyAXDZGQVONVRVOI-UHFFFAOYSA-N
XLogP5.83
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[(1R)-1-[3-[5-[[[(3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171990653
N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 167225949
5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174238270
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[[(3R)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 174238100
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 156907334
N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
CID 172551118
2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid
CID 164866278
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
CID 171503077
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-yloxy)-2-methylbenzamide
CID 164866124
5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237526
[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl] (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 164866092
5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171586294

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 174237486) is 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is Cc1ccc(N)cc1C(=O)NC(C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1.
What is the InChIKey of 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is AXDZGQVONVRVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-17-10-11-21(27)15-24(17)26(30)29-18(2)19-6-5-7-20(14-19)25-13-12-23(31-25)16-28-22-8-3-4-9-22/h5-7,10-15,18,22,28H,3-4,8-9,16,27H2,1-2H3,(H,29,30).
What are the key properties of 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 433.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 174237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).