2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide

C22H29N3O2S2 — CID 41059378

IUPAC2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1
InChIInChI=1S/C22H29N3O2S2/c1-4-17-5-7-18(8-6-17)19-12-29-22(23-19)24-20(26)13-28-14-21(27)25-10-15(2)9-16(3)11-25/h5-8,12,15-16H,4,9-11,13-14H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1
InChIKeyFGHTYIXVLJIJJO-HZPDHXFCSA-N
MW431.63 g/mol
LogP4.55
Rot. Bonds7

About 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 41059378) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID41059378
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC Name2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1
InChIInChI=1S/C22H29N3O2S2/c1-4-17-5-7-18(8-6-17)19-12-29-22(23-19)24-20(26)13-28-14-21(27)25-10-15(2)9-16(3)11-25/h5-8,12,15-16H,4,9-11,13-14H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1
InChIKeyFGHTYIXVLJIJJO-HZPDHXFCSA-N
XLogP4.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)acetamide
CID 4145604
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4644165
methyl 2-[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 16544084
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
CID 4051688
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5223813
cis-(1R,2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 2453305
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2158825
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 2158854
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 40856252
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3685808
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4190693
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 41059378) is 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide is CCc1ccc(-c2csc(NC(=O)CSCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1.
What is the InChIKey of 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is FGHTYIXVLJIJJO-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-4-17-5-7-18(8-6-17)19-12-29-22(23-19)24-20(26)13-28-14-21(27)25-10-15(2)9-16(3)11-25/h5-8,12,15-16H,4,9-11,13-14H2,1-3H3,(H,23,24,26)/t15-,16-/m1/s1.
What are the key properties of 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 431.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 41059378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).