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

C16H23N5OS — CID 95630554

IUPAC12-[[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
SMILESCCN(Cc1nnc2n(C)c(=O)c3sccc3n12)[C@@H](C)C(C)C
InChIInChI=1S/C16H23N5OS/c1-6-20(11(4)10(2)3)9-13-17-18-16-19(5)15(22)14-12(21(13)16)7-8-23-14/h7-8,10-11H,6,9H2,1-5H3/t11-/m0/s1
InChIKeyCSPFCNSOWWHKBL-NSHDSACASA-N
MW333.46 g/mol
LogP2.51
Rot. Bonds5

About 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

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 (PubChem CID 95630554) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[[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
PubChem CID95630554
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name12-[[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
SMILESCCN(Cc1nnc2n(C)c(=O)c3sccc3n12)[C@@H](C)C(C)C
InChIInChI=1S/C16H23N5OS/c1-6-20(11(4)10(2)3)9-13-17-18-16-19(5)15(22)14-12(21(13)16)7-8-23-14/h7-8,10-11H,6,9H2,1-5H3/t11-/m0/s1
InChIKeyCSPFCNSOWWHKBL-NSHDSACASA-N
XLogP2.51
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 95630554) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1nnc2n(C)c(=O)c3sccc3n12)[C@@H](C)C(C)C.
What is the InChIKey of 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?
The InChIKey is CSPFCNSOWWHKBL-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N5OS/c1-6-20(11(4)10(2)3)9-13-17-18-16-19(5)15(22)14-12(21(13)16)7-8-23-14/h7-8,10-11H,6,9H2,1-5H3/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 333.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95630554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).