benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C27H31ClN6O3S — CID 22028389

IUPACbenzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(C1CC(N2CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C27H31ClN6O3S/c28-20-6-7-22-23(14-20)30-26(29-22)32-10-8-31(9-11-32)21-15-24(25(35)33-12-13-38-18-33)34(16-21)27(36)37-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,29,30)
InChIKeyNXQHUVCLDQBWLI-UHFFFAOYSA-N
MW555.10 g/mol
LogP3.65
Rot. Bonds5

About benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 22028389) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID22028389
Molecular FormulaC27H31ClN6O3S
Molecular Weight555.10 g/mol
Exact Mass554.19
IUPAC Namebenzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(C1CC(N2CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C27H31ClN6O3S/c28-20-6-7-22-23(14-20)30-26(29-22)32-10-8-31(9-11-32)21-15-24(25(35)33-12-13-38-18-33)34(16-21)27(36)37-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,29,30)
InChIKeyNXQHUVCLDQBWLI-UHFFFAOYSA-N
XLogP3.65
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
benzyl 1,3-thiazolidine-3-carboxylate
CID 139958620
1-(6-chloro-1H-benzimidazol-2-yl)-N-(4-phenylbutan-2-yl)piperidine-4-carboxamide
CID 46359054
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44817148
benzyl (4R)-4-(piperidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556727
tert-butyl (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
benzyl (4R)-4-(morpholine-4-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556728
(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 22880793

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 22028389) is benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is O=C(C1CC(N2CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1.
What is the InChIKey of benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is NXQHUVCLDQBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c28-20-6-7-22-23(14-20)30-26(29-22)32-10-8-31(9-11-32)21-15-24(25(35)33-12-13-38-18-33)34(16-21)27(36)37-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,29,30).
What are the key properties of benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 555.10 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22028389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).