[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone

C17H29N5O2S — CID 72861088

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
SMILESCC(C)c1nnsc1C(=O)N1C[C@@H](CN2CCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C17H29N5O2S/c1-12(2)15-16(25-19-18-15)17(24)22-9-13(14(10-22)11-23)8-21-6-4-20(3)5-7-21/h12-14,23H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyFWMLLHORHWAWTG-ZIAGYGMSSA-N
MW367.52 g/mol
LogP0.59
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone (PubChem CID 72861088) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
PubChem CID72861088
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
SMILESCC(C)c1nnsc1C(=O)N1C[C@@H](CN2CCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C17H29N5O2S/c1-12(2)15-16(25-19-18-15)17(24)22-9-13(14(10-22)11-23)8-21-6-4-20(3)5-7-21/h12-14,23H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyFWMLLHORHWAWTG-ZIAGYGMSSA-N
XLogP0.59
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone (CID 72861088) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone is CC(C)c1nnsc1C(=O)N1C[C@@H](CN2CCN(C)CC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The InChIKey is FWMLLHORHWAWTG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-12(2)15-16(25-19-18-15)17(24)22-9-13(14(10-22)11-23)8-21-6-4-20(3)5-7-21/h12-14,23H,4-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone has a molecular weight of 367.52 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone is sourced from PubChem (CID 72861088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).