N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

C17H18N6O2S — CID 16669820

IUPACN-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCc1nn(CC(=O)NCCCn2ccnc2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C17H18N6O2S/c1-12-20-22(10-16(24)19-4-2-6-21-7-5-18-11-21)17(25)14-9-15-13(23(12)14)3-8-26-15/h3,5,7-9,11H,2,4,6,10H2,1H3,(H,19,24)
InChIKeyFVMAWXGVTDUDSO-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.42
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (PubChem CID 16669820) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
PubChem CID16669820
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCc1nn(CC(=O)NCCCn2ccnc2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C17H18N6O2S/c1-12-20-22(10-16(24)19-4-2-6-21-7-5-18-11-21)17(25)14-9-15-13(23(12)14)3-8-26-15/h3,5,7-9,11H,2,4,6,10H2,1H3,(H,19,24)
InChIKeyFVMAWXGVTDUDSO-UHFFFAOYSA-N
XLogP1.42
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide with MolForge

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Related Compounds

2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylethyl)butanamide
CID 6620337
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)acetamide
CID 20884310
N,N-diethyl-4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 6620189
N-(3-imidazol-1-ylpropyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51328575
N-[2-(diethylamino)ethyl]-N-ethyl-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95797318
N-(3-imidazol-1-ylpropyl)-2-[3-(morpholine-4-carbonyl)-5-thiophen-2-ylpyrazol-1-yl]acetamide
CID 30865659
N-[(4-chlorophenyl)methyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884297
2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 16669894
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6237218
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
CID 95798056

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (CID 16669820) is N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is Cc1nn(CC(=O)NCCCn2ccnc2)c(=O)c2cc3sccc3n12.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The InChIKey is FVMAWXGVTDUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-12-20-22(10-16(24)19-4-2-6-21-7-5-18-11-21)17(25)14-9-15-13(23(12)14)3-8-26-15/h3,5,7-9,11H,2,4,6,10H2,1H3,(H,19,24).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide has a molecular weight of 370.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 16669820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).