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

C23H30FN7O4S — CID 171829727

IUPAC3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2ccc(F)c(C(=O)NC3CC3)c2)nsc1NC(=O)NCCCN1CCNCC1
InChIInChI=1S/C23H30FN7O4S/c24-17-5-2-14(12-16(17)20(33)28-15-3-4-15)13-35-21-18(19(25)32)22(36-30-21)29-23(34)27-6-1-9-31-10-7-26-8-11-31/h2,5,12,15,26H,1,3-4,6-11,13H2,(H2,25,32)(H,28,33)(H2,27,29,34)
InChIKeyWKRAHKQUBWZJMS-UHFFFAOYSA-N
MW519.60 g/mol
LogP1.27
Rot. Bonds11

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

3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 171829727) has the molecular formula C23H30FN7O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID171829727
Molecular FormulaC23H30FN7O4S
Molecular Weight519.60 g/mol
Exact Mass519.21
IUPAC Name3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2ccc(F)c(C(=O)NC3CC3)c2)nsc1NC(=O)NCCCN1CCNCC1
InChIInChI=1S/C23H30FN7O4S/c24-17-5-2-14(12-16(17)20(33)28-15-3-4-15)13-35-21-18(19(25)32)22(36-30-21)29-23(34)27-6-1-9-31-10-7-26-8-11-31/h2,5,12,15,26H,1,3-4,6-11,13H2,(H2,25,32)(H,28,33)(H2,27,29,34)
InChIKeyWKRAHKQUBWZJMS-UHFFFAOYSA-N
XLogP1.27
TPSA150.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829612
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829806
CID 123470642
CID 123470642
methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829700
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
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
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829608
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829819
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
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 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 171829727) is 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2ccc(F)c(C(=O)NC3CC3)c2)nsc1NC(=O)NCCCN1CCNCC1.
What is the InChIKey of 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is WKRAHKQUBWZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O4S/c24-17-5-2-14(12-16(17)20(33)28-15-3-4-15)13-35-21-18(19(25)32)22(36-30-21)29-23(34)27-6-1-9-31-10-7-26-8-11-31/h2,5,12,15,26H,1,3-4,6-11,13H2,(H2,25,32)(H,28,33)(H2,27,29,34).
What are the key properties of 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 1.27, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 171829727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).