methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

C19H24Cl2N4O4S — CID 91402459

IUPACmethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCCO[C@H]1CN(c2ncc(C(=O)OC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H24Cl2N4O4S/c1-4-7-29-12-9-25(19-22-8-13(30-19)18(27)28-3)6-5-11(12)24-17(26)16-15(21)14(20)10(2)23-16/h8,11-12,23H,4-7,9H2,1-3H3,(H,24,26)/t11-,12+/m1/s1
InChIKeySVPMHMRMWXLALU-NEPJUHHUSA-N
MW475.40 g/mol
LogP3.68
Rot. Bonds7

About methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 91402459) has the molecular formula C19H24Cl2N4O4S and a molecular weight of 475.40 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID91402459
Molecular FormulaC19H24Cl2N4O4S
Molecular Weight475.40 g/mol
Exact Mass474.09
IUPAC Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCCO[C@H]1CN(c2ncc(C(=O)OC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H24Cl2N4O4S/c1-4-7-29-12-9-25(19-22-8-13(30-19)18(27)28-3)6-5-11(12)24-17(26)16-15(21)14(20)10(2)23-16/h8,11-12,23H,4-7,9H2,1-3H3,(H,24,26)/t11-,12+/m1/s1
InChIKeySVPMHMRMWXLALU-NEPJUHHUSA-N
XLogP3.68
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 91402459) is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCCO[C@H]1CN(c2ncc(C(=O)OC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is SVPMHMRMWXLALU-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24Cl2N4O4S/c1-4-7-29-12-9-25(19-22-8-13(30-19)18(27)28-3)6-5-11(12)24-17(26)16-15(21)14(20)10(2)23-16/h8,11-12,23H,4-7,9H2,1-3H3,(H,24,26)/t11-,12+/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 475.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91402459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).