3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione

C16H25N5O4S — CID 9319701

IUPAC3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)CCNC1=O
InChIInChI=1S/C16H25N5O4S/c1-11-14(8-19(3)10-20-15(22)4-6-17-16(20)23)12(2)21(18-11)13-5-7-26(24,25)9-13/h13H,4-10H2,1-3H3,(H,17,23)/t13-/m1/s1
InChIKeyDSBFJIHDJNLGHG-CYBMUJFWSA-N
MW383.47 g/mol
LogP0.19
Rot. Bonds5

About 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione

3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione (PubChem CID 9319701) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
PubChem CID9319701
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Name3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)CCNC1=O
InChIInChI=1S/C16H25N5O4S/c1-11-14(8-19(3)10-20-15(22)4-6-17-16(20)23)12(2)21(18-11)13-5-7-26(24,25)9-13/h13H,4-10H2,1-3H3,(H,17,23)/t13-/m1/s1
InChIKeyDSBFJIHDJNLGHG-CYBMUJFWSA-N
XLogP0.19
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione (CID 9319701) is 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)CCNC1=O.
What is the InChIKey of 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is DSBFJIHDJNLGHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-11-14(8-19(3)10-20-15(22)4-6-17-16(20)23)12(2)21(18-11)13-5-7-26(24,25)9-13/h13H,4-10H2,1-3H3,(H,17,23)/t13-/m1/s1.
What are the key properties of 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione?
3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 383.47 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 9319701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).