N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

C13H21N5OS — CID 119163267

IUPACN-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CC1)NCc1sc(C)nc1C
InChIInChI=1S/C13H21N5OS/c1-8-11(20-9(2)17-8)6-15-13(14-3)16-7-12(19)18-10-4-5-10/h10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,16)
InChIKeyCJVHFDGLQPZJPN-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.70
Rot. Bonds5

About N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 119163267) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID119163267
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC NameN-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CC1)NCc1sc(C)nc1C
InChIInChI=1S/C13H21N5OS/c1-8-11(20-9(2)17-8)6-15-13(14-3)16-7-12(19)18-10-4-5-10/h10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,16)
InChIKeyCJVHFDGLQPZJPN-UHFFFAOYSA-N
XLogP0.70
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.70
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-cyclopropyl-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]acetamide
CID 64542073
N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 119163184
1-cyclopentyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
CID 71795572
N-cyclohexyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892647
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 111772592
N-cyclopropyl-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119151670
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
N-cyclohexyl-2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110934905
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111772639
N-cyclohexyl-2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111956745
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]cyclobutanecarboxamide
CID 121122773
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119163268

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 119163267) is N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC1CC1)NCc1sc(C)nc1C.
What is the InChIKey of N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is CJVHFDGLQPZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-8-11(20-9(2)17-8)6-15-13(14-3)16-7-12(19)18-10-4-5-10/h10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,16).
What are the key properties of N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 295.41 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 119163267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).