1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate

C26H31N5O3S — CID 140567371

IUPAC1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
SMILESCN(C)C(=O)c1cccc(-c2cccc(N3CCC(CCNC(=O)OCc4cscn4)CC3)n2)c1
InChIInChI=1S/C26H31N5O3S/c1-30(2)25(32)21-6-3-5-20(15-21)23-7-4-8-24(29-23)31-13-10-19(11-14-31)9-12-27-26(33)34-16-22-17-35-18-28-22/h3-8,15,17-19H,9-14,16H2,1-2H3,(H,27,33)
InChIKeyNRKVVGOLHPVCIJ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.44
Rot. Bonds8

About 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate

1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 140567371) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
PubChem CID140567371
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
SMILESCN(C)C(=O)c1cccc(-c2cccc(N3CCC(CCNC(=O)OCc4cscn4)CC3)n2)c1
InChIInChI=1S/C26H31N5O3S/c1-30(2)25(32)21-6-3-5-20(15-21)23-7-4-8-24(29-23)31-13-10-19(11-14-31)9-12-27-26(33)34-16-22-17-35-18-28-22/h3-8,15,17-19H,9-14,16H2,1-2H3,(H,27,33)
InChIKeyNRKVVGOLHPVCIJ-UHFFFAOYSA-N
XLogP4.44
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate (CID 140567371) is 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate is CN(C)C(=O)c1cccc(-c2cccc(N3CCC(CCNC(=O)OCc4cscn4)CC3)n2)c1.
What is the InChIKey of 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is NRKVVGOLHPVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-30(2)25(32)21-6-3-5-20(15-21)23-7-4-8-24(29-23)31-13-10-19(11-14-31)9-12-27-26(33)34-16-22-17-35-18-28-22/h3-8,15,17-19H,9-14,16H2,1-2H3,(H,27,33).
What are the key properties of 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethyl N-[2-[1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 140567371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).