tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate

C34H42ClN5O3S — CID 67902191

IUPACtert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)NCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)CSC1c1cccnc1
InChIInChI=1S/C34H42ClN5O3S/c1-34(2,3)43-33(42)40-29(24-44-32(40)27-11-7-16-36-23-27)31(41)37-17-8-18-38-19-21-39(22-20-38)30(25-9-5-4-6-10-25)26-12-14-28(35)15-13-26/h4-7,9-16,23,29-30,32H,8,17-22,24H2,1-3H3,(H,37,41)/t29?,30-,32?/m1/s1
InChIKeyWYFBHTOLRNVLLH-MIUXYIHDSA-N
MW636.26 g/mol
LogP6.00
Rot. Bonds9

About tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 67902191) has the molecular formula C34H42ClN5O3S and a molecular weight of 636.26 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
PubChem CID67902191
Molecular FormulaC34H42ClN5O3S
Molecular Weight636.26 g/mol
Exact Mass635.27
IUPAC Nametert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)NCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)CSC1c1cccnc1
InChIInChI=1S/C34H42ClN5O3S/c1-34(2,3)43-33(42)40-29(24-44-32(40)27-11-7-16-36-23-27)31(41)37-17-8-18-38-19-21-39(22-20-38)30(25-9-5-4-6-10-25)26-12-14-28(35)15-13-26/h4-7,9-16,23,29-30,32H,8,17-22,24H2,1-3H3,(H,37,41)/t29?,30-,32?/m1/s1
InChIKeyWYFBHTOLRNVLLH-MIUXYIHDSA-N
XLogP6.00
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.26
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate (CID 67902191) is tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)NCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)CSC1c1cccnc1.
What is the InChIKey of tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is WYFBHTOLRNVLLH-MIUXYIHDSA-N. The full InChI is InChI=1S/C34H42ClN5O3S/c1-34(2,3)43-33(42)40-29(24-44-32(40)27-11-7-16-36-23-27)31(41)37-17-8-18-38-19-21-39(22-20-38)30(25-9-5-4-6-10-25)26-12-14-28(35)15-13-26/h4-7,9-16,23,29-30,32H,8,17-22,24H2,1-3H3,(H,37,41)/t29?,30-,32?/m1/s1.
What are the key properties of tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 636.26 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 67902191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).