N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene

C30H39N3O2S — CID 144621534

IUPACN-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene
SMILESC=CC(=C)/C=C\C.CCCC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCCS2)cc1
InChIInChI=1S/C19H19N3O2S.C7H10.C4H10/c23-19(21-15-6-9-18-17(12-15)20-13-24-18)14-4-7-16(8-5-14)22-10-2-1-3-11-25-22;1-4-6-7(3)5-2;1-3-4-2/h4-9,12-13H,1-3,10-11H2,(H,21,23);4-6H,2-3H2,1H3;3-4H2,1-2H3/b;6-4-;
InChIKeyANGIFZKIHLYCEA-GONQOWGMSA-N
MW505.73 g/mol
LogP8.83
Rot. Bonds6

About N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene

N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene (PubChem CID 144621534) has the molecular formula C30H39N3O2S and a molecular weight of 505.73 g/mol. Its IUPAC name is N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene.

Molecular Properties

Compound NameN-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene
PubChem CID144621534
Molecular FormulaC30H39N3O2S
Molecular Weight505.73 g/mol
Exact Mass505.28
IUPAC NameN-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene
SMILESC=CC(=C)/C=C\C.CCCC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCCS2)cc1
InChIInChI=1S/C19H19N3O2S.C7H10.C4H10/c23-19(21-15-6-9-18-17(12-15)20-13-24-18)14-4-7-16(8-5-14)22-10-2-1-3-11-25-22;1-4-6-7(3)5-2;1-3-4-2/h4-9,12-13H,1-3,10-11H2,(H,21,23);4-6H,2-3H2,1H3;3-4H2,1-2H3/b;6-4-;
InChIKeyANGIFZKIHLYCEA-GONQOWGMSA-N
XLogP8.83
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
CID 144621300
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
CID 144621965
N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
CID 144621888
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
N-(1,3-benzoxazol-5-yl)pyridine-4-carboxamide
CID 110728684
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187
butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480
N-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388202

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene?
The IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene (CID 144621534) is N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene.
What is the SMILES notation for N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene?
The canonical SMILES for N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene is C=CC(=C)/C=C\C.CCCC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCCS2)cc1.
What is the InChIKey of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene?
The InChIKey is ANGIFZKIHLYCEA-GONQOWGMSA-N. The full InChI is InChI=1S/C19H19N3O2S.C7H10.C4H10/c23-19(21-15-6-9-18-17(12-15)20-13-24-18)14-4-7-16(8-5-14)22-10-2-1-3-11-25-22;1-4-6-7(3)5-2;1-3-4-2/h4-9,12-13H,1-3,10-11H2,(H,21,23);4-6H,2-3H2,1H3;3-4H2,1-2H3/b;6-4-;.
What are the key properties of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene?
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene has a molecular weight of 505.73 g/mol, XLogP of 8.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene is sourced from PubChem (CID 144621534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).