N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide

C13H23N5OS — CID 111383029

IUPACN-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1scnc1C
InChIInChI=1S/C13H23N5OS/c1-9-10(20-8-17-9)6-15-12(14-5)16-7-11(19)18-13(2,3)4/h8H,6-7H2,1-5H3,(H,18,19)(H2,14,15,16)
InChIKeyXZLJRTNAGIWLDV-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.03
Rot. Bonds4

About N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111383029) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111383029
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1scnc1C
InChIInChI=1S/C13H23N5OS/c1-9-10(20-8-17-9)6-15-12(14-5)16-7-11(19)18-13(2,3)4/h8H,6-7H2,1-5H3,(H,18,19)(H2,14,15,16)
InChIKeyXZLJRTNAGIWLDV-UHFFFAOYSA-N
XLogP1.03
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.03
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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111605988
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384902
N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111839563
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111593323
2,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373273
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111383520
N-tert-butyl-2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385639

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide (CID 111383029) is N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1scnc1C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is XZLJRTNAGIWLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-9-10(20-8-17-9)6-15-12(14-5)16-7-11(19)18-13(2,3)4/h8H,6-7H2,1-5H3,(H,18,19)(H2,14,15,16).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 297.43 g/mol, XLogP of 1.03, 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'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).