2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide

C42H40N4O2S2 — CID 138481563

IUPAC2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)s4)cc3)cc2)s1)C(=O)Cc1ccccc1
InChIInChI=1S/C42H40N4O2S2/c1-2-23-45(40(47)25-30-10-5-3-6-11-30)29-39-43-27-37(49-39)34-19-15-32(16-20-34)33-17-21-35(22-18-33)38-28-44-42(50-38)36-14-9-24-46(36)41(48)26-31-12-7-4-8-13-31/h3-8,10-13,15-22,27-28,36H,2,9,14,23-26,29H2,1H3/t36-/m0/s1
InChIKeyLHPMQSYWELDDBV-BHVANESWSA-N
MW696.94 g/mol
LogP9.49
Rot. Bonds12

About 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide

2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide (PubChem CID 138481563) has the molecular formula C42H40N4O2S2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide
PubChem CID138481563
Molecular FormulaC42H40N4O2S2
Molecular Weight696.94 g/mol
Exact Mass696.26
IUPAC Name2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)s4)cc3)cc2)s1)C(=O)Cc1ccccc1
InChIInChI=1S/C42H40N4O2S2/c1-2-23-45(40(47)25-30-10-5-3-6-11-30)29-39-43-27-37(49-39)34-19-15-32(16-20-34)33-17-21-35(22-18-33)38-28-44-42(50-38)36-14-9-24-46(36)41(48)26-31-12-7-4-8-13-31/h3-8,10-13,15-22,27-28,36H,2,9,14,23-26,29H2,1H3/t36-/m0/s1
InChIKeyLHPMQSYWELDDBV-BHVANESWSA-N
XLogP9.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide?
The IUPAC name of 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide (CID 138481563) is 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide.
What is the SMILES notation for 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide?
The canonical SMILES for 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)s4)cc3)cc2)s1)C(=O)Cc1ccccc1.
What is the InChIKey of 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide?
The InChIKey is LHPMQSYWELDDBV-BHVANESWSA-N. The full InChI is InChI=1S/C42H40N4O2S2/c1-2-23-45(40(47)25-30-10-5-3-6-11-30)29-39-43-27-37(49-39)34-19-15-32(16-20-34)33-17-21-35(22-18-33)38-28-44-42(50-38)36-14-9-24-46(36)41(48)26-31-12-7-4-8-13-31/h3-8,10-13,15-22,27-28,36H,2,9,14,23-26,29H2,1H3/t36-/m0/s1.
What are the key properties of 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide?
2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide has a molecular weight of 696.94 g/mol, XLogP of 9.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide is sourced from PubChem (CID 138481563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).