N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C20H16FN3O2S2 — CID 5176726

IUPACN-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc2oc(SCc3nc(C(=O)NCc4ccc(F)cc4)cs3)nc2c1
InChIInChI=1S/C20H16FN3O2S2/c1-12-2-7-17-15(8-12)24-20(26-17)28-11-18-23-16(10-27-18)19(25)22-9-13-3-5-14(21)6-4-13/h2-8,10H,9,11H2,1H3,(H,22,25)
InChIKeyWOXBOLKJLBEUOC-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.95
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 5176726) has the molecular formula C20H16FN3O2S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID5176726
Molecular FormulaC20H16FN3O2S2
Molecular Weight413.50 g/mol
Exact Mass413.07
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc2oc(SCc3nc(C(=O)NCc4ccc(F)cc4)cs3)nc2c1
InChIInChI=1S/C20H16FN3O2S2/c1-12-2-7-17-15(8-12)24-20(26-17)28-11-18-23-16(10-27-18)19(25)22-9-13-3-5-14(21)6-4-13/h2-8,10H,9,11H2,1H3,(H,22,25)
InChIKeyWOXBOLKJLBEUOC-UHFFFAOYSA-N
XLogP4.95
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3648620
N-[(4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443309
5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 4618163
N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42773353
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4990452
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5033077
N-ethoxy-5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 4039834
5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 3386621
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3540578
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
N-benzyl-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3543882

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 5176726) is N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is Cc1ccc2oc(SCc3nc(C(=O)NCc4ccc(F)cc4)cs3)nc2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WOXBOLKJLBEUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S2/c1-12-2-7-17-15(8-12)24-20(26-17)28-11-18-23-16(10-27-18)19(25)22-9-13-3-5-14(21)6-4-13/h2-8,10H,9,11H2,1H3,(H,22,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5176726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).