1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C17H26N4O2S — CID 124755807

IUPAC1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)n1
InChIInChI=1S/C17H26N4O2S/c1-13-4-6-18-17(19-13)24-12-16(23)21-8-7-20(10-14-2-3-14)15(11-21)5-9-22/h4,6,14-15,22H,2-3,5,7-12H2,1H3/t15-/m0/s1
InChIKeyRFNKIIWTJXPOLB-HNNXBMFYSA-N
MW350.49 g/mol
LogP1.18
Rot. Bonds7

About 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 124755807) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID124755807
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)n1
InChIInChI=1S/C17H26N4O2S/c1-13-4-6-18-17(19-13)24-12-16(23)21-8-7-20(10-14-2-3-14)15(11-21)5-9-22/h4,6,14-15,22H,2-3,5,7-12H2,1H3/t15-/m0/s1
InChIKeyRFNKIIWTJXPOLB-HNNXBMFYSA-N
XLogP1.18
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 124755807) is 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)n1.
What is the InChIKey of 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is RFNKIIWTJXPOLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-13-4-6-18-17(19-13)24-12-16(23)21-8-7-20(10-14-2-3-14)15(11-21)5-9-22/h4,6,14-15,22H,2-3,5,7-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 350.49 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 124755807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).