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

C16H29N5OS — CID 111839563

IUPACN-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H29N5OS/c1-15(2,3)11-10-23-13(20-11)9-19-14(17-7)18-8-12(22)21-16(4,5)6/h10H,8-9H2,1-7H3,(H,21,22)(H2,17,18,19)
InChIKeyMLHQZEJNZPXXJE-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.02
Rot. Bonds4

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

N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111839563) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111839563
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC NameN-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H29N5OS/c1-15(2,3)11-10-23-13(20-11)9-19-14(17-7)18-8-12(22)21-16(4,5)6/h10H,8-9H2,1-7H3,(H,21,22)(H2,17,18,19)
InChIKeyMLHQZEJNZPXXJE-UHFFFAOYSA-N
XLogP2.02
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.02
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'}

Analyze N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]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-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385311
N-tert-butyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]acetamide
CID 111688942
N-tert-butyl-2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385639
N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide
CID 111383991
N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111383029
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545723
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545722
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119156046
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111967817
N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384902

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111839563) is N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is MLHQZEJNZPXXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-15(2,3)11-10-23-13(20-11)9-19-14(17-7)18-8-12(22)21-16(4,5)6/h10H,8-9H2,1-7H3,(H,21,22)(H2,17,18,19).
What are the key properties of N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 339.51 g/mol, XLogP of 2.02, 4 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-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111839563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).