3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

C24H31FN6O4S — CID 171829806

IUPAC3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cccc(C(=O)NC3CC3)c2F)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C24H31FN6O4S/c25-19-15(6-5-7-17(19)21(33)28-16-8-9-16)14-35-22-18(20(26)32)23(36-30-22)29-24(34)27-10-1-2-11-31-12-3-4-13-31/h5-7,16H,1-4,8-14H2,(H2,26,32)(H,28,33)(H2,27,29,34)
InChIKeyJYLFBNHHKISRNM-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.85
Rot. Bonds12

About 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 171829806) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID171829806
Molecular FormulaC24H31FN6O4S
Molecular Weight518.62 g/mol
Exact Mass518.21
IUPAC Name3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cccc(C(=O)NC3CC3)c2F)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C24H31FN6O4S/c25-19-15(6-5-7-17(19)21(33)28-16-8-9-16)14-35-22-18(20(26)32)23(36-30-22)29-24(34)27-10-1-2-11-31-12-3-4-13-31/h5-7,16H,1-4,8-14H2,(H2,26,32)(H,28,33)(H2,27,29,34)
InChIKeyJYLFBNHHKISRNM-UHFFFAOYSA-N
XLogP2.85
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829700
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829923
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54175886
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 171829806) is 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cccc(C(=O)NC3CC3)c2F)nsc1NC(=O)NCCCCN1CCCC1.
What is the InChIKey of 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is JYLFBNHHKISRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4S/c25-19-15(6-5-7-17(19)21(33)28-16-8-9-16)14-35-22-18(20(26)32)23(36-30-22)29-24(34)27-10-1-2-11-31-12-3-4-13-31/h5-7,16H,1-4,8-14H2,(H2,26,32)(H,28,33)(H2,27,29,34).
What are the key properties of 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 171829806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).