tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C26H36N4O5S — CID 67507542

IUPACtert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc2oc(C3CCN([C@H]4C[C@@H](C(=O)N5CCSC5)N(C(=O)OC(C)(C)C)C4)CC3)nc2c1
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)35-25(32)30-15-18(13-21(30)24(31)29-11-12-36-16-29)28-9-7-17(8-10-28)23-27-20-14-19(33-4)5-6-22(20)34-23/h5-6,14,17-18,21H,7-13,15-16H2,1-4H3/t18-,21-/m0/s1
InChIKeyTYFARTUELJKNCY-RXVVDRJESA-N
MW516.66 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507542) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507542
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Nametert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc2oc(C3CCN([C@H]4C[C@@H](C(=O)N5CCSC5)N(C(=O)OC(C)(C)C)C4)CC3)nc2c1
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)35-25(32)30-15-18(13-21(30)24(31)29-11-12-36-16-29)28-9-7-17(8-10-28)23-27-20-14-19(33-4)5-6-22(20)34-23/h5-6,14,17-18,21H,7-13,15-16H2,1-4H3/t18-,21-/m0/s1
InChIKeyTYFARTUELJKNCY-RXVVDRJESA-N
XLogP3.93
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S,4S)-4-[4-(3,4-dichlorophenyl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507297
tert-butyl (2S,4S)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507128
tert-butyl (2S,4S)-2-(1,3-thiazolidine-3-carbonyl)-4-[4-[6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidine-1-carboxylate
CID 87446339
tert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67508004
tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506437
tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 90335291
tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507056
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
CID 170951246

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507542) is tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is COc1ccc2oc(C3CCN([C@H]4C[C@@H](C(=O)N5CCSC5)N(C(=O)OC(C)(C)C)C4)CC3)nc2c1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is TYFARTUELJKNCY-RXVVDRJESA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-26(2,3)35-25(32)30-15-18(13-21(30)24(31)29-11-12-36-16-29)28-9-7-17(8-10-28)23-27-20-14-19(33-4)5-6-22(20)34-23/h5-6,14,17-18,21H,7-13,15-16H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).