N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

C17H20N4O2S2 — CID 121122730

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCc1nc(C)c(CNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)s1
InChIInChI=1S/C17H20N4O2S2/c1-9-14(25-10(2)19-9)7-18-15(22)6-11-8-24-17-20-13-5-3-4-12(13)16(23)21(11)17/h11H,3-8H2,1-2H3,(H,18,22)
InChIKeyMXKLCCFONCIIKF-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.16
Rot. Bonds4

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (PubChem CID 121122730) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
PubChem CID121122730
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCc1nc(C)c(CNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)s1
InChIInChI=1S/C17H20N4O2S2/c1-9-14(25-10(2)19-9)7-18-15(22)6-11-8-24-17-20-13-5-3-4-12(13)16(23)21(11)17/h11H,3-8H2,1-2H3,(H,18,22)
InChIKeyMXKLCCFONCIIKF-UHFFFAOYSA-N
XLogP2.16
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (CID 121122730) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is Cc1nc(C)c(CNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The InChIKey is MXKLCCFONCIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-9-14(25-10(2)19-9)7-18-15(22)6-11-8-24-17-20-13-5-3-4-12(13)16(23)21(11)17/h11H,3-8H2,1-2H3,(H,18,22).
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide has a molecular weight of 376.51 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is sourced from PubChem (CID 121122730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).