methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate

C19H20N4O3S — CID 122569079

IUPACmethyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(=O)NCCc3nnc(C)s3)c2)cn1C
InChIInChI=1S/C19H20N4O3S/c1-12-21-22-17(27-12)7-8-20-18(24)14-6-4-5-13(9-14)15-10-16(19(25)26-3)23(2)11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,24)
InChIKeyPTBZSKPTNQWAPA-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.61
Rot. Bonds6

About methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate

methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 122569079) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID122569079
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namemethyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(=O)NCCc3nnc(C)s3)c2)cn1C
InChIInChI=1S/C19H20N4O3S/c1-12-21-22-17(27-12)7-8-20-18(24)14-6-4-5-13(9-14)15-10-16(19(25)26-3)23(2)11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,24)
InChIKeyPTBZSKPTNQWAPA-UHFFFAOYSA-N
XLogP2.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide
CID 110400933
methyl 4-(3-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 56712674
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 90651661
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
methyl N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 110870268
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 17193141
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193199
N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 94831015
3-methoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400889
N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193834

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate (CID 122569079) is methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc(C(=O)NCCc3nnc(C)s3)c2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is PTBZSKPTNQWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-21-22-17(27-12)7-8-20-18(24)14-6-4-5-13(9-14)15-10-16(19(25)26-3)23(2)11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,24).
What are the key properties of methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 122569079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).