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

C14H14Cl2N4O3S — CID 11846546

IUPACmethyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C2)s1
InChIInChI=1S/C14H14Cl2N4O3S/c1-6-9(15)10(16)11(18-6)12(21)19-7-4-20(5-7)14-17-3-8(24-14)13(22)23-2/h3,7,18H,4-5H2,1-2H3,(H,19,21)
InChIKeyXPEIQIULBUSXQR-UHFFFAOYSA-N
MW389.26 g/mol
LogP2.49
Rot. Bonds4

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

methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 11846546) has the molecular formula C14H14Cl2N4O3S and a molecular weight of 389.26 g/mol. Its IUPAC name is methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID11846546
Molecular FormulaC14H14Cl2N4O3S
Molecular Weight389.26 g/mol
Exact Mass388.02
IUPAC Namemethyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C2)s1
InChIInChI=1S/C14H14Cl2N4O3S/c1-6-9(15)10(16)11(18-6)12(21)19-7-4-20(5-7)14-17-3-8(24-14)13(22)23-2/h3,7,18H,4-5H2,1-2H3,(H,19,21)
InChIKeyXPEIQIULBUSXQR-UHFFFAOYSA-N
XLogP2.49
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807
methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 131739905
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91534205
methyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 59406829
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
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 68519587
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11718729
methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 70868838
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
CID 68580137
methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 89441292
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide
CID 59406887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate (CID 11846546) is methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C2)s1.
What is the InChIKey of methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is XPEIQIULBUSXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O3S/c1-6-9(15)10(16)11(18-6)12(21)19-7-4-20(5-7)14-17-3-8(24-14)13(22)23-2/h3,7,18H,4-5H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 389.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 11846546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).