methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate

C31H36N4O4S — CID 134424724

IUPACmethyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)NC2CCc3c2cccc3C2CN=C(c3ccc(OC(C)C)c(C#N)c3)S2)CC1
InChIInChI=1S/C31H36N4O4S/c1-19(2)39-27-10-7-21(16-22(27)17-32)30-33-18-28(40-30)25-6-4-5-24-23(25)8-9-26(24)34-31(37)35-13-11-20(12-14-35)15-29(36)38-3/h4-7,10,16,19-20,26,28H,8-9,11-15,18H2,1-3H3,(H,34,37)
InChIKeyZWQOLKYIPPYZCM-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.55
Rot. Bonds7

About methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate

methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate (PubChem CID 134424724) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate
PubChem CID134424724
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Namemethyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)NC2CCc3c2cccc3C2CN=C(c3ccc(OC(C)C)c(C#N)c3)S2)CC1
InChIInChI=1S/C31H36N4O4S/c1-19(2)39-27-10-7-21(16-22(27)17-32)30-33-18-28(40-30)25-6-4-5-24-23(25)8-9-26(24)34-31(37)35-13-11-20(12-14-35)15-29(36)38-3/h4-7,10,16,19-20,26,28H,8-9,11-15,18H2,1-3H3,(H,34,37)
InChIKeyZWQOLKYIPPYZCM-UHFFFAOYSA-N
XLogP5.55
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate (CID 134424724) is methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)NC2CCc3c2cccc3C2CN=C(c3ccc(OC(C)C)c(C#N)c3)S2)CC1.
What is the InChIKey of methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate?
The InChIKey is ZWQOLKYIPPYZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-19(2)39-27-10-7-21(16-22(27)17-32)30-33-18-28(40-30)25-6-4-5-24-23(25)8-9-26(24)34-31(37)35-13-11-20(12-14-35)15-29(36)38-3/h4-7,10,16,19-20,26,28H,8-9,11-15,18H2,1-3H3,(H,34,37).
What are the key properties of methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate?
methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate has a molecular weight of 560.72 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 134424724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).