methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C16H21N3O2S — CID 97158495

IUPACmethyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC[C@H](c3nc(C)cs3)C2)c[nH]1
InChIInChI=1S/C16H21N3O2S/c1-11-10-22-15(18-11)13-4-3-5-19(9-13)8-12-6-14(17-7-12)16(20)21-2/h6-7,10,13,17H,3-5,8-9H2,1-2H3/t13-/m0/s1
InChIKeyQNXLSYXJWTZSNZ-ZDUSSCGKSA-N
MW319.43 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 97158495) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID97158495
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namemethyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC[C@H](c3nc(C)cs3)C2)c[nH]1
InChIInChI=1S/C16H21N3O2S/c1-11-10-22-15(18-11)13-4-3-5-19(9-13)8-12-6-14(17-7-12)16(20)21-2/h6-7,10,13,17H,3-5,8-9H2,1-2H3/t13-/m0/s1
InChIKeyQNXLSYXJWTZSNZ-ZDUSSCGKSA-N
XLogP2.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 97158495) is methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCC[C@H](c3nc(C)cs3)C2)c[nH]1.
What is the InChIKey of methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QNXLSYXJWTZSNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-10-22-15(18-11)13-4-3-5-19(9-13)8-12-6-14(17-7-12)16(20)21-2/h6-7,10,13,17H,3-5,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 97158495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).