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

C25H32N6O3S2 — CID 67508004

IUPACtert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3nc4cc(C#N)ccc4s3)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C25H32N6O3S2/c1-25(2,3)34-24(33)31-15-18(13-20(31)22(32)30-10-11-35-16-30)28-6-8-29(9-7-28)23-27-19-12-17(14-26)4-5-21(19)36-23/h4-5,12,18,20H,6-11,13,15-16H2,1-3H3/t18-,20-/m0/s1
InChIKeyNRRONKTVVHTXES-ICSRJNTNSA-N
MW528.70 g/mol
LogP3.20
Rot. Bonds3

About 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

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 (PubChem CID 67508004) has the molecular formula C25H32N6O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67508004
Molecular FormulaC25H32N6O3S2
Molecular Weight528.70 g/mol
Exact Mass528.20
IUPAC Nametert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3nc4cc(C#N)ccc4s3)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C25H32N6O3S2/c1-25(2,3)34-24(33)31-15-18(13-20(31)22(32)30-10-11-35-16-30)28-6-8-29(9-7-28)23-27-19-12-17(14-26)4-5-21(19)36-23/h4-5,12,18,20H,6-11,13,15-16H2,1-3H3/t18-,20-/m0/s1
InChIKeyNRRONKTVVHTXES-ICSRJNTNSA-N
XLogP3.20
TPSA93.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67506629
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-[4-(3,4-dichlorophenyl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507297
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-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507542
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
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 (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3nc4cc(C#N)ccc4s3)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of 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?
The InChIKey is NRRONKTVVHTXES-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H32N6O3S2/c1-25(2,3)34-24(33)31-15-18(13-20(31)22(32)30-10-11-35-16-30)28-6-8-29(9-7-28)23-27-19-12-17(14-26)4-5-21(19)36-23/h4-5,12,18,20H,6-11,13,15-16H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).