methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate

C25H33N5O5S — CID 171829700

IUPACmethyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2cccc(C(=O)NC3CC3)c2)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C25H33N5O5S/c1-34-24(32)20-22(35-16-17-7-6-8-18(15-17)21(31)27-19-9-10-19)29-36-23(20)28-25(33)26-11-2-3-12-30-13-4-5-14-30/h6-8,15,19H,2-5,9-14,16H2,1H3,(H,27,31)(H2,26,28,33)
InChIKeyBZZBORFHAGLAJV-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.40
Rot. Bonds12

About methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate

methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate (PubChem CID 171829700) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
PubChem CID171829700
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Namemethyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2cccc(C(=O)NC3CC3)c2)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C25H33N5O5S/c1-34-24(32)20-22(35-16-17-7-6-8-18(15-17)21(31)27-19-9-10-19)29-36-23(20)28-25(33)26-11-2-3-12-30-13-4-5-14-30/h6-8,15,19H,2-5,9-14,16H2,1H3,(H,27,31)(H2,26,28,33)
InChIKeyBZZBORFHAGLAJV-UHFFFAOYSA-N
XLogP3.40
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829869
methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829612
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829819
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829806
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829613
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829727
CID 123470642
CID 123470642
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829780
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 141230705
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate (CID 171829700) is methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2cccc(C(=O)NC3CC3)c2)nsc1NC(=O)NCCCCN1CCCC1.
What is the InChIKey of methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is BZZBORFHAGLAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-34-24(32)20-22(35-16-17-7-6-8-18(15-17)21(31)27-19-9-10-19)29-36-23(20)28-25(33)26-11-2-3-12-30-13-4-5-14-30/h6-8,15,19H,2-5,9-14,16H2,1H3,(H,27,31)(H2,26,28,33).
What are the key properties of methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).