N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide

C21H23N3O3S — CID 137156665

IUPACN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1
InChIInChI=1S/C21H23N3O3S/c1-3-5-6-19(26)24-21(28)22-14-8-9-15(17(25)12-14)20-23-16-11-13(4-2)7-10-18(16)27-20/h7-12,25H,3-6H2,1-2H3,(H2,22,24,26,28)
InChIKeyIVSHPFLYHPWCIF-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.77
Rot. Bonds6

About N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide (PubChem CID 137156665) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
PubChem CID137156665
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1
InChIInChI=1S/C21H23N3O3S/c1-3-5-6-19(26)24-21(28)22-14-8-9-15(17(25)12-14)20-23-16-11-13(4-2)7-10-18(16)27-20/h7-12,25H,3-6H2,1-2H3,(H2,22,24,26,28)
InChIKeyIVSHPFLYHPWCIF-UHFFFAOYSA-N
XLogP4.77
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
CID 135838577
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 135718017
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
N-[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 136794425
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 1290304

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide?
The IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide (CID 137156665) is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide?
The canonical SMILES for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(CC)ccc3o2)c(O)c1.
What is the InChIKey of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide?
The InChIKey is IVSHPFLYHPWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-5-6-19(26)24-21(28)22-14-8-9-15(17(25)12-14)20-23-16-11-13(4-2)7-10-18(16)27-20/h7-12,25H,3-6H2,1-2H3,(H2,22,24,26,28).
What are the key properties of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide?
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide has a molecular weight of 397.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 137156665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).