4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine

C13H22N4O2S2 — CID 103349406

IUPAC4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCN1CCC(CN(C)c2snc(N)c2S(=O)(=O)C2CC2)C1
InChIInChI=1S/C13H22N4O2S2/c1-16-6-5-9(7-16)8-17(2)13-11(12(14)15-20-13)21(18,19)10-3-4-10/h9-10H,3-8H2,1-2H3,(H2,14,15)
InChIKeyXXKCJFBIHPBFRC-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.05
Rot. Bonds5

About 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine

4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103349406) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID103349406
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCN1CCC(CN(C)c2snc(N)c2S(=O)(=O)C2CC2)C1
InChIInChI=1S/C13H22N4O2S2/c1-16-6-5-9(7-16)8-17(2)13-11(12(14)15-20-13)21(18,19)10-3-4-10/h9-10H,3-8H2,1-2H3,(H2,14,15)
InChIKeyXXKCJFBIHPBFRC-UHFFFAOYSA-N
XLogP1.05
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyclopropylsulfonyl-5-N-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349059
4-cyclopropylsulfonyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349074
4-cyclopropylsulfonyl-5-N-ethyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349076
4-cyclopropylsulfonyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349080
4-cyclopropylsulfonyl-5-N-methyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103349466
4-cyclopropylsulfonyl-5-N-(2,2-difluoroethyl)-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103349847
5-N-ethyl-4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360710
5-N-propyl-4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360730
5-N-methyl-4-propylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103363226
4-Cyclopropylsulfonyl-5-(3,4-dimethylpyrrolidin-1-yl)-1,2-thiazol-3-amine
CID 103348825
4-cyclopropylsulfonyl-5-N-(3-methylsulfonylpropyl)-1,2-thiazole-3,5-diamine
CID 103348843
4-cyclopropylsulfonyl-5-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2-thiazole-3,5-diamine
CID 103348847

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine (CID 103349406) is 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine is CN1CCC(CN(C)c2snc(N)c2S(=O)(=O)C2CC2)C1.
What is the InChIKey of 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is XXKCJFBIHPBFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-16-6-5-9(7-16)8-17(2)13-11(12(14)15-20-13)21(18,19)10-3-4-10/h9-10H,3-8H2,1-2H3,(H2,14,15).
What are the key properties of 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine?
4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 330.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-5-N-methyl-5-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103349406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).