12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C18H21N5OS2 — CID 55995449

IUPAC12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CNC(c3cccs3)C(C)(C)C)nnc12
InChIInChI=1S/C18H21N5OS2/c1-18(2,3)15(12-6-5-8-25-12)19-10-13-20-21-17-22(4)16(24)14-11(23(13)17)7-9-26-14/h5-9,15,19H,10H2,1-4H3
InChIKeyKFYVEHBBXCCPAS-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.58
Rot. Bonds4

About 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55995449) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55995449
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC Name12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CNC(c3cccs3)C(C)(C)C)nnc12
InChIInChI=1S/C18H21N5OS2/c1-18(2,3)15(12-6-5-8-25-12)19-10-13-20-21-17-22(4)16(24)14-11(23(13)17)7-9-26-14/h5-9,15,19H,10H2,1-4H3
InChIKeyKFYVEHBBXCCPAS-UHFFFAOYSA-N
XLogP3.58
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

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12-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
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3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93071829
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
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12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
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12-[(3,5-dichlorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
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8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
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Frequently Asked Questions

What is the IUPAC name of 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55995449) is 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CNC(c3cccs3)C(C)(C)C)nnc12.
What is the InChIKey of 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is KFYVEHBBXCCPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-18(2,3)15(12-6-5-8-25-12)19-10-13-20-21-17-22(4)16(24)14-11(23(13)17)7-9-26-14/h5-9,15,19H,10H2,1-4H3.
What are the key properties of 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 387.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 55995449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).