N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide

C15H21N5OS — CID 25149708

IUPACN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1cnc[nH]1)c1cccs1
InChIInChI=1S/C15H21N5OS/c1-11(13-5-3-7-22-13)8-14(21)20-15(16)18-6-2-4-12-9-17-10-19-12/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,17,19)(H3,16,18,20,21)
InChIKeyMCAARVUCNCRTPF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.03
Rot. Bonds7

About N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide (PubChem CID 25149708) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide
PubChem CID25149708
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1cnc[nH]1)c1cccs1
InChIInChI=1S/C15H21N5OS/c1-11(13-5-3-7-22-13)8-14(21)20-15(16)18-6-2-4-12-9-17-10-19-12/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,17,19)(H3,16,18,20,21)
InChIKeyMCAARVUCNCRTPF-UHFFFAOYSA-N
XLogP2.03
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide (CID 25149708) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide is CC(CC(=O)N/C(N)=N/CCCc1cnc[nH]1)c1cccs1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide?
The InChIKey is MCAARVUCNCRTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-11(13-5-3-7-22-13)8-14(21)20-15(16)18-6-2-4-12-9-17-10-19-12/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,17,19)(H3,16,18,20,21).
What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide?
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide has a molecular weight of 319.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-thiophen-2-ylbutanamide is sourced from PubChem (CID 25149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).