N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide

C20H35N5OS — CID 111387171

IUPACN-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H35N5OS/c1-3-21-20(24-12-6-13-25-14-8-17(2)9-15-25)23-11-5-10-22-19(26)18-7-4-16-27-18/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyAZNRFEOZMBTXID-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.55
Rot. Bonds10

About N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide

N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 111387171) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID111387171
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC NameN-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H35N5OS/c1-3-21-20(24-12-6-13-25-14-8-17(2)9-15-25)23-11-5-10-22-19(26)18-7-4-16-27-18/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyAZNRFEOZMBTXID-UHFFFAOYSA-N
XLogP2.55
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110986618
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776268
N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110991485
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 109471821
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776267
2-chloro-N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111387233
N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111147679
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349647
N-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110944914

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide (CID 111387171) is N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)NCCCN1CCC(C)CC1.
What is the InChIKey of N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is AZNRFEOZMBTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-3-21-20(24-12-6-13-25-14-8-17(2)9-15-25)23-11-5-10-22-19(26)18-7-4-16-27-18/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 393.60 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111387171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).