ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride

C22H30ClN5O3S — CID 171666944

IUPACethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(C(=O)CN2C[C@@H](c3ccc(C)cc3)[C@H](c3csnn3)C2)CC1.Cl
InChIInChI=1S/C22H29N5O3S.ClH/c1-3-30-22(29)27-10-8-26(9-11-27)21(28)14-25-12-18(17-6-4-16(2)5-7-17)19(13-25)20-15-31-24-23-20;/h4-7,15,18-19H,3,8-14H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyVETGWMBJQSSPSG-GRTNUQQKSA-N
MW480.03 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 171666944) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
PubChem CID171666944
Molecular FormulaC22H30ClN5O3S
Molecular Weight480.03 g/mol
Exact Mass479.18
IUPAC Nameethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(C(=O)CN2C[C@@H](c3ccc(C)cc3)[C@H](c3csnn3)C2)CC1.Cl
InChIInChI=1S/C22H29N5O3S.ClH/c1-3-30-22(29)27-10-8-26(9-11-27)21(28)14-25-12-18(17-6-4-16(2)5-7-17)19(13-25)20-15-31-24-23-20;/h4-7,15,18-19H,3,8-14H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyVETGWMBJQSSPSG-GRTNUQQKSA-N
XLogP2.75
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 171666947
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 46956142
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 4-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carboxylate
CID 42271685
ethyl 4-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 29435932
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride (CID 171666944) is ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(C(=O)CN2C[C@@H](c3ccc(C)cc3)[C@H](c3csnn3)C2)CC1.Cl.
What is the InChIKey of ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is VETGWMBJQSSPSG-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H29N5O3S.ClH/c1-3-30-22(29)27-10-8-26(9-11-27)21(28)14-25-12-18(17-6-4-16(2)5-7-17)19(13-25)20-15-31-24-23-20;/h4-7,15,18-19H,3,8-14H2,1-2H3;1H/t18-,19+;/m0./s1.
What are the key properties of ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 480.03 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 171666944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).