N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide

C29H38N4OS — CID 144621888

IUPACN-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
SMILESC/C=C(C)/N=C/CC.CC.O=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCS2)cc1
InChIInChI=1S/C20H19N3OS.C7H13N.C2H6/c24-20(22-17-8-5-15-4-3-11-21-19(15)14-17)16-6-9-18(10-7-16)23-12-1-2-13-25-23;1-4-6-8-7(3)5-2;1-2/h3-11,14H,1-2,12-13H2,(H,22,24);5-6H,4H2,1-3H3;1-2H3/b;7-5+,8-6+;
InChIKeyNWTMKHLJJUQMAK-UJPCKICKSA-N
MW490.72 g/mol
LogP8.15
Rot. Bonds5

About N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide

N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide (PubChem CID 144621888) has the molecular formula C29H38N4OS and a molecular weight of 490.72 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
PubChem CID144621888
Molecular FormulaC29H38N4OS
Molecular Weight490.72 g/mol
Exact Mass490.28
IUPAC NameN-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
SMILESC/C=C(C)/N=C/CC.CC.O=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCS2)cc1
InChIInChI=1S/C20H19N3OS.C7H13N.C2H6/c24-20(22-17-8-5-15-4-3-11-21-19(15)14-17)16-6-9-18(10-7-16)23-12-1-2-13-25-23;1-4-6-8-7(3)5-2;1-2/h3-11,14H,1-2,12-13H2,(H,22,24);5-6H,4H2,1-3H3;1-2H3/b;7-5+,8-6+;
InChIKeyNWTMKHLJJUQMAK-UJPCKICKSA-N
XLogP8.15
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene
CID 144621534
4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-quinolin-7-ylbenzamide
CID 118466685
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
ethane;N-quinolin-7-ylpentanamide
CID 156648097
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089
3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide
CID 170014783
1-cyclohexyl-1-methyl-3-quinolin-7-ylurea
CID 69259812
N-(3,4-dichlorophenyl)quinoline-7-carboxamide
CID 142343714

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide (CID 144621888) is N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide is C/C=C(C)/N=C/CC.CC.O=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCS2)cc1.
What is the InChIKey of N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide?
The InChIKey is NWTMKHLJJUQMAK-UJPCKICKSA-N. The full InChI is InChI=1S/C20H19N3OS.C7H13N.C2H6/c24-20(22-17-8-5-15-4-3-11-21-19(15)14-17)16-6-9-18(10-7-16)23-12-1-2-13-25-23;1-4-6-8-7(3)5-2;1-2/h3-11,14H,1-2,12-13H2,(H,22,24);5-6H,4H2,1-3H3;1-2H3/b;7-5+,8-6+;.
What are the key properties of N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide?
N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide has a molecular weight of 490.72 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide is sourced from PubChem (CID 144621888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).