2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone

C19H31N3O3S — CID 72863342

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)s1
InChIInChI=1S/C19H31N3O3S/c1-14-18(26-15(2)20-14)12-19(24)22-6-5-17(16(13-22)4-3-9-23)21-7-10-25-11-8-21/h16-17,23H,3-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyKGIUHVQROXRKFL-SJORKVTESA-N
MW381.54 g/mol
LogP1.62
Rot. Bonds6

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone (PubChem CID 72863342) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone
PubChem CID72863342
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)s1
InChIInChI=1S/C19H31N3O3S/c1-14-18(26-15(2)20-14)12-19(24)22-6-5-17(16(13-22)4-3-9-23)21-7-10-25-11-8-21/h16-17,23H,3-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyKGIUHVQROXRKFL-SJORKVTESA-N
XLogP1.62
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone (CID 72863342) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone is Cc1nc(C)c(CC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone?
The InChIKey is KGIUHVQROXRKFL-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-14-18(26-15(2)20-14)12-19(24)22-6-5-17(16(13-22)4-3-9-23)21-7-10-25-11-8-21/h16-17,23H,3-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone has a molecular weight of 381.54 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 72863342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).