5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide

C29H24ClN3O2S — CID 17114047

IUPAC5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1
InChIInChI=1S/C29H24ClN3O2S/c1-17(2)20-13-14-26-25(15-20)32-28(35-26)19-11-9-18(10-12-19)16-31-29(36)33-27(34)23-7-3-6-22-21(23)5-4-8-24(22)30/h3-15,17H,16H2,1-2H3,(H2,31,33,34,36)
InChIKeyCRRDUCQUAKNVGM-UHFFFAOYSA-N
MW514.05 g/mol
LogP7.23
Rot. Bonds5

About 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide (PubChem CID 17114047) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
PubChem CID17114047
Molecular FormulaC29H24ClN3O2S
Molecular Weight514.05 g/mol
Exact Mass513.13
IUPAC Name5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1
InChIInChI=1S/C29H24ClN3O2S/c1-17(2)20-13-14-26-25(15-20)32-28(35-26)19-11-9-18(10-12-19)16-31-29(36)33-27(34)23-7-3-6-22-21(23)5-4-8-24(22)30/h3-15,17H,16H2,1-2H3,(H2,31,33,34,36)
InChIKeyCRRDUCQUAKNVGM-UHFFFAOYSA-N
XLogP7.23
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 26020121
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 2979560
3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314622
5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 3558241
5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315170
(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17103163
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17315148
5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314348
4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17112171
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide
CID 4566703

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide (CID 17114047) is 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide is CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1.
What is the InChIKey of 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
The InChIKey is CRRDUCQUAKNVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c1-17(2)20-13-14-26-25(15-20)32-28(35-26)19-11-9-18(10-12-19)16-31-29(36)33-27(34)23-7-3-6-22-21(23)5-4-8-24(22)30/h3-15,17H,16H2,1-2H3,(H2,31,33,34,36).
What are the key properties of 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17114047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).