N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

C15H27N5OS — CID 111534604

IUPACN-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCc1cnc(CN/C(=N/C)NCCC(=O)NC(C)CC)s1
InChIInChI=1S/C15H27N5OS/c1-5-11(3)20-13(21)7-8-17-15(16-4)19-10-14-18-9-12(6-2)22-14/h9,11H,5-8,10H2,1-4H3,(H,20,21)(H2,16,17,19)
InChIKeyKTEKOXVTQZGBGP-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.68
Rot. Bonds8

About N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111534604) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111534604
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC NameN-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCc1cnc(CN/C(=N/C)NCCC(=O)NC(C)CC)s1
InChIInChI=1S/C15H27N5OS/c1-5-11(3)20-13(21)7-8-17-15(16-4)19-10-14-18-9-12(6-2)22-14/h9,11H,5-8,10H2,1-4H3,(H,20,21)(H2,16,17,19)
InChIKeyKTEKOXVTQZGBGP-UHFFFAOYSA-N
XLogP1.68
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111531982
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111535305
N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111706383
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111511522
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111534700
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111534562

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111534604) is N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is CCc1cnc(CN/C(=N/C)NCCC(=O)NC(C)CC)s1.
What is the InChIKey of N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is KTEKOXVTQZGBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-5-11(3)20-13(21)7-8-17-15(16-4)19-10-14-18-9-12(6-2)22-14/h9,11H,5-8,10H2,1-4H3,(H,20,21)(H2,16,17,19).
What are the key properties of N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 325.48 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111534604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).