ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate

C22H32N4O5S2 — CID 30037998

IUPACethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H32N4O5S2/c1-5-7-8-13-26(22-23-16(3)19(32-22)21(28)31-6-2)20(27)18-14-17(15-24(18)4)33(29,30)25-11-9-10-12-25/h14-15H,5-13H2,1-4H3
InChIKeyIEXFUKYTSBCLGK-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.59
Rot. Bonds10

About ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate (PubChem CID 30037998) has the molecular formula C22H32N4O5S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
PubChem CID30037998
Molecular FormulaC22H32N4O5S2
Molecular Weight496.66 g/mol
Exact Mass496.18
IUPAC Nameethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H32N4O5S2/c1-5-7-8-13-26(22-23-16(3)19(32-22)21(28)31-6-2)20(27)18-14-17(15-24(18)4)33(29,30)25-11-9-10-12-25/h14-15H,5-13H2,1-4H3
InChIKeyIEXFUKYTSBCLGK-UHFFFAOYSA-N
XLogP3.59
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 55555931
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
N-ethyl-1-methyl-N-phenyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18102236
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
N-ethyl-1-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22518978
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate (CID 30037998) is ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is IEXFUKYTSBCLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S2/c1-5-7-8-13-26(22-23-16(3)19(32-22)21(28)31-6-2)20(27)18-14-17(15-24(18)4)33(29,30)25-11-9-10-12-25/h14-15H,5-13H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 496.66 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 30037998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).