1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine

C14H27N7O3S2 — CID 56983379

IUPAC1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine
SMILESCOCC/N=C(\N)Nc1nc(CCCCN(C)C(N)=NS(C)(=O)=O)cs1
InChIInChI=1S/C14H27N7O3S2/c1-21(13(16)20-26(3,22)23)8-5-4-6-11-10-25-14(18-11)19-12(15)17-7-9-24-2/h10H,4-9H2,1-3H3,(H2,16,20)(H3,15,17,18,19)
InChIKeyOJBVEBYBTOOFAP-UHFFFAOYSA-N
MW405.55 g/mol
LogP0.04
Rot. Bonds10

About 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine

1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine (PubChem CID 56983379) has the molecular formula C14H27N7O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine.

Molecular Properties

Compound Name1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine
PubChem CID56983379
Molecular FormulaC14H27N7O3S2
Molecular Weight405.55 g/mol
Exact Mass405.16
IUPAC Name1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine
SMILESCOCC/N=C(\N)Nc1nc(CCCCN(C)C(N)=NS(C)(=O)=O)cs1
InChIInChI=1S/C14H27N7O3S2/c1-21(13(16)20-26(3,22)23)8-5-4-6-11-10-25-14(18-11)19-12(15)17-7-9-24-2/h10H,4-9H2,1-3H3,(H2,16,20)(H3,15,17,18,19)
InChIKeyOJBVEBYBTOOFAP-UHFFFAOYSA-N
XLogP0.04
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine?
The IUPAC name of 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine (CID 56983379) is 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine.
What is the SMILES notation for 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine?
The canonical SMILES for 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine is COCC/N=C(\N)Nc1nc(CCCCN(C)C(N)=NS(C)(=O)=O)cs1.
What is the InChIKey of 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine?
The InChIKey is OJBVEBYBTOOFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O3S2/c1-21(13(16)20-26(3,22)23)8-5-4-6-11-10-25-14(18-11)19-12(15)17-7-9-24-2/h10H,4-9H2,1-3H3,(H2,16,20)(H3,15,17,18,19).
What are the key properties of 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine?
1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine has a molecular weight of 405.55 g/mol, XLogP of 0.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-1-methyl-2-methylsulfonylguanidine is sourced from PubChem (CID 56983379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).