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

C18H18ClFN6O3S — CID 54323993

IUPAC3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2ccc(Cl)cc2F)nsc1NC(=O)NCCCn1ccnc1
InChIInChI=1S/C18H18ClFN6O3S/c19-12-3-2-11(13(20)8-12)9-29-16-14(15(21)27)17(30-25-16)24-18(28)23-4-1-6-26-7-5-22-10-26/h2-3,5,7-8,10H,1,4,6,9H2,(H2,21,27)(H2,23,24,28)
InChIKeySTPXYCOPJBJZMG-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.02
Rot. Bonds9

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

3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 54323993) has the molecular formula C18H18ClFN6O3S and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID54323993
Molecular FormulaC18H18ClFN6O3S
Molecular Weight452.90 g/mol
Exact Mass452.08
IUPAC Name3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2ccc(Cl)cc2F)nsc1NC(=O)NCCCn1ccnc1
InChIInChI=1S/C18H18ClFN6O3S/c19-12-3-2-11(13(20)8-12)9-29-16-14(15(21)27)17(30-25-16)24-18(28)23-4-1-6-26-7-5-22-10-26/h2-3,5,7-8,10H,1,4,6,9H2,(H2,21,27)(H2,23,24,28)
InChIKeySTPXYCOPJBJZMG-UHFFFAOYSA-N
XLogP3.02
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550353
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550852
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54485579
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550666
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509601
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829927
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 54323993) is 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2ccc(Cl)cc2F)nsc1NC(=O)NCCCn1ccnc1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is STPXYCOPJBJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O3S/c19-12-3-2-11(13(20)8-12)9-29-16-14(15(21)27)17(30-25-16)24-18(28)23-4-1-6-26-7-5-22-10-26/h2-3,5,7-8,10H,1,4,6,9H2,(H2,21,27)(H2,23,24,28).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).