(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine

C21H32N4O2S — CID 97065298

IUPAC(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C21H32N4O2S/c1-16-21(17(2)25(23-16)19-10-11-28(26,27)15-19)14-22-13-20(24(3)4)12-18-8-6-5-7-9-18/h5-9,19-20,22H,10-15H2,1-4H3/t19-,20+/m1/s1
InChIKeySHMHSAIGIFTFGN-UXHICEINSA-N
MW404.58 g/mol
LogP2.12
Rot. Bonds8

About (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine

(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine (PubChem CID 97065298) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine
PubChem CID97065298
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C21H32N4O2S/c1-16-21(17(2)25(23-16)19-10-11-28(26,27)15-19)14-22-13-20(24(3)4)12-18-8-6-5-7-9-18/h5-9,19-20,22H,10-15H2,1-4H3/t19-,20+/m1/s1
InChIKeySHMHSAIGIFTFGN-UXHICEINSA-N
XLogP2.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine (CID 97065298) is (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](Cc1ccccc1)N(C)C.
What is the InChIKey of (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine?
The InChIKey is SHMHSAIGIFTFGN-UXHICEINSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-16-21(17(2)25(23-16)19-10-11-28(26,27)15-19)14-22-13-20(24(3)4)12-18-8-6-5-7-9-18/h5-9,19-20,22H,10-15H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine?
(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine has a molecular weight of 404.58 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 97065298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).