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

C16H29N5OS — CID 111383991

IUPACN-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCCc1nc(C)cs1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H29N5OS/c1-12-11-23-14(20-12)8-6-7-9-18-15(17-5)19-10-13(22)21-16(2,3)4/h11H,6-10H2,1-5H3,(H,21,22)(H2,17,18,19)
InChIKeyZKPIITYLCZEQCZ-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.85
Rot. Bonds7

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

N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide (PubChem CID 111383991) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide
PubChem CID111383991
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCCc1nc(C)cs1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H29N5OS/c1-12-11-23-14(20-12)8-6-7-9-18-15(17-5)19-10-13(22)21-16(2,3)4/h11H,6-10H2,1-5H3,(H,21,22)(H2,17,18,19)
InChIKeyZKPIITYLCZEQCZ-UHFFFAOYSA-N
XLogP1.85
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.85
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'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide
CID 111385587
N-tert-butyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide
CID 111688942
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466558
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111839563
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide (CID 111383991) is N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCCCc1nc(C)cs1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide?
The InChIKey is ZKPIITYLCZEQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-12-11-23-14(20-12)8-6-7-9-18-15(17-5)19-10-13(22)21-16(2,3)4/h11H,6-10H2,1-5H3,(H,21,22)(H2,17,18,19).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide has a molecular weight of 339.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).