cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate

C31H37N3O4S — CID 89411748

IUPACcis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](Nc2nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCCCC4)cc3C)cs2)C1
InChIInChI=1S/C31H37N3O4S/c1-20-7-12-28(38-18-24-9-8-22(16-21(24)2)29(35)34-13-5-4-6-14-34)26(15-20)27-19-39-31(33-27)32-25-11-10-23(17-25)30(36)37-3/h7-9,12,15-16,19,23,25H,4-6,10-11,13-14,17-18H2,1-3H3,(H,32,33)/t23-,25+/m1/s1
InChIKeyRPXJKPDJHLWTFB-NOZRDPDXSA-N
MW547.72 g/mol
LogP6.39
Rot. Bonds8

About cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate (PubChem CID 89411748) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate
PubChem CID89411748
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Namecis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](Nc2nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCCCC4)cc3C)cs2)C1
InChIInChI=1S/C31H37N3O4S/c1-20-7-12-28(38-18-24-9-8-22(16-21(24)2)29(35)34-13-5-4-6-14-34)26(15-20)27-19-39-31(33-27)32-25-11-10-23(17-25)30(36)37-3/h7-9,12,15-16,19,23,25H,4-6,10-11,13-14,17-18H2,1-3H3,(H,32,33)/t23-,25+/m1/s1
InChIKeyRPXJKPDJHLWTFB-NOZRDPDXSA-N
XLogP6.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate (CID 89411748) is cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](Nc2nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCCCC4)cc3C)cs2)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is RPXJKPDJHLWTFB-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-20-7-12-28(38-18-24-9-8-22(16-21(24)2)29(35)34-13-5-4-6-14-34)26(15-20)27-19-39-31(33-27)32-25-11-10-23(17-25)30(36)37-3/h7-9,12,15-16,19,23,25H,4-6,10-11,13-14,17-18H2,1-3H3,(H,32,33)/t23-,25+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 547.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 89411748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).