2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide

C20H35N5OS — CID 111323370

IUPAC2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H35N5OS/c1-15(2)19(26)22-9-10-23-20(21-4)24-14-17(18-6-5-13-27-18)25-11-7-16(3)8-12-25/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,22,26)(H2,21,23,24)
InChIKeyVPQZGGQLENENDK-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.46
Rot. Bonds8

About 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111323370) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
PubChem CID111323370
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H35N5OS/c1-15(2)19(26)22-9-10-23-20(21-4)24-14-17(18-6-5-13-27-18)25-11-7-16(3)8-12-25/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,22,26)(H2,21,23,24)
InChIKeyVPQZGGQLENENDK-UHFFFAOYSA-N
XLogP2.46
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.46
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,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-prop-2-ynylguanidine
CID 111323372
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323211
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515888
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111323475
2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111323250
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029089

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide (CID 111323370) is 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)C)NCC(c1cccs1)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is VPQZGGQLENENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-15(2)19(26)22-9-10-23-20(21-4)24-14-17(18-6-5-13-27-18)25-11-7-16(3)8-12-25/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,22,26)(H2,21,23,24).
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 393.60 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111323370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).