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

C12H15N5OS2 — CID 67849968

IUPACN-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
SMILESC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C12H15N5OS2/c1-7(18)15-5-8-3-4-10(20-8)9-6-19-12(16-9)17-11(13)14-2/h3-4,6H,5H2,1-2H3,(H,15,18)(H3,13,14,16,17)
InChIKeyMTSMYTDNMIBBTK-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.86
Rot. Bonds4

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

N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide (PubChem CID 67849968) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
PubChem CID67849968
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC NameN-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
SMILESC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C12H15N5OS2/c1-7(18)15-5-8-3-4-10(20-8)9-6-19-12(16-9)17-11(13)14-2/h3-4,6H,5H2,1-2H3,(H,15,18)(H3,13,14,16,17)
InChIKeyMTSMYTDNMIBBTK-UHFFFAOYSA-N
XLogP1.86
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[5-[2-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 139700361
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 55372926
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]propanamide
CID 24555636
methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 30749165
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-bromo-5-fluorobenzamide
CID 55756304
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 39952290
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-cyanophenyl)benzamide
CID 33002723
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 55756558
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 55668720
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(N-methylanilino)benzamide
CID 55756263
(2S)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41138041
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 35711618

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide (CID 67849968) is N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide is C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1.
What is the InChIKey of N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
The InChIKey is MTSMYTDNMIBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c1-7(18)15-5-8-3-4-10(20-8)9-6-19-12(16-9)17-11(13)14-2/h3-4,6H,5H2,1-2H3,(H,15,18)(H3,13,14,16,17).
What are the key properties of N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide has a molecular weight of 309.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 67849968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).