(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C20H34N4O2S — CID 72920447

IUPAC(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCCc1nc(C)sc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCCO)C1
InChIInChI=1S/C20H34N4O2S/c1-4-17-19(27-15(2)21-17)20(26)24-8-7-18(16(14-24)6-5-13-25)23-11-9-22(3)10-12-23/h16,18,25H,4-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyGKMJNEOLSUFGKO-AEFFLSMTSA-N
MW394.59 g/mol
LogP1.86
Rot. Bonds6

About (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72920447) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID72920447
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCCc1nc(C)sc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCCO)C1
InChIInChI=1S/C20H34N4O2S/c1-4-17-19(27-15(2)21-17)20(26)24-8-7-18(16(14-24)6-5-13-25)23-11-9-22(3)10-12-23/h16,18,25H,4-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyGKMJNEOLSUFGKO-AEFFLSMTSA-N
XLogP1.86
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72920447) is (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CCc1nc(C)sc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCCO)C1.
What is the InChIKey of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is GKMJNEOLSUFGKO-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-4-17-19(27-15(2)21-17)20(26)24-8-7-18(16(14-24)6-5-13-25)23-11-9-22(3)10-12-23/h16,18,25H,4-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 394.59 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72920447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).